1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}piperidine-4-carboxamide

• ChemBase编号: 591097
• 分子式: C34H34N4O3
• 平均质量: 546.65876
• 单一同位素质量: 546.26309097
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NCC2C3C4(CC4)C(C=C3)C2)CC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C34H34N4O3/c39-31(36-19-24-17-25-8-9-27(24)34(25)12-13-34)22-10-14-37(15-11-22)29-7-3-5-26-30(29)33(41)38(32(26)40)20-21-16-23-4-1-2-6-28(23)35-18-21/h1-9,16,18,22,24-25,27H,10-15,17,19-20H2,(H,36,39)
• InChIKey: HTEPCKFEFHDGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}piperidine-4-carboxamide
• 别名: 1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.326201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9192975
• LogD (pH = 7.4): 3.938312
• Log P: 3.9385605
• 摩尔折射率: 159.0519 cm^3
• 极化性: 60.83172 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -8.08
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6