(1s,4s)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide

• ChemBase编号: 650359
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H]1CC[C@@H](CC1)O)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@@H]1CC[C@@H](CC1)O)C1CCCC1
• InChI: InChI=1S/C21H29N3O4/c1-28-20-14(11-22-19(26)13-6-8-16(25)9-7-13)10-17-18(23-20)12-24(21(17)27)15-4-2-3-5-15/h10,13,15-16,25H,2-9,11-12H2,1H3,(H,22,26)/t13-,16+
• InChIKey: VOJUHEMBEALSHR-AKAXFMLLSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-hydroxycyclohexane-1-carboxamide
• 别名: cis-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-hydroxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.960153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3491497
• LogD (pH = 7.4): 1.3491517
• Log P: 1.3491518
• 摩尔折射率: 104.7841 cm^3
• 极化性: 40.24495 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.54
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 5