1-[1,3-dioxo-2-(quinolin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 625918
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCC2OCCC2)CCC1)Cc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cnc2c(c1)cccc2)NCC1CCCO1
• InChI: InChI=1S/C29H30N4O4/c34-27(31-16-22-8-5-13-37-22)21-7-4-12-32(18-21)25-11-3-9-23-26(25)29(36)33(28(23)35)17-19-14-20-6-1-2-10-24(20)30-15-19/h1-3,6,9-11,14-15,21-22H,4-5,7-8,12-13,16-18H2,(H,31,34)
• InChIKey: ARBFEPSPFQAEAH-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-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1,3-dioxo-2-(quinolin-3-ylmethyl)isoindol-4-yl]-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(3-quinolinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(tetrahydro-2-furanylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.121109
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.952431
• LogD (pH = 7.4): 2.971364
• Log P: 2.9716113
• 摩尔折射率: 140.3755 cm^3
• 极化性: 54.012344 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -6.16
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6