N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide

• ChemBase编号: 612044
• 分子式: C32H32N4O3
• 平均质量: 520.62148
• 单一同位素质量: 520.2474409
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)CC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C32H32N4O3/c37-30(34-18-25-15-20-8-9-23(25)14-20)22-10-12-35(13-11-22)28-7-3-5-26-29(28)32(39)36(31(26)38)19-21-16-24-4-1-2-6-27(24)33-17-21/h1-9,16-17,20,22-23,25H,10-15,18-19H2,(H,34,37)/t20-,23+,25-/m1/s1
• InChIKey: XBEHUBVQDYHZNA-JHMXWDHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]piperidine-4-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.305654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7959573
• LogD (pH = 7.4): 3.8149717
• Log P: 3.81522
• 摩尔折射率: 151.8304 cm^3
• 极化性: 57.8767 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: 4.35
• LOG S: -7.85
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6