N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 573221
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1C2(C1)CCCC2)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CC21CCCC2)C1CCCC1
• InChI: InChI=1S/C22H29N3O3/c1-28-20-14(12-23-19(26)17-11-22(17)8-4-5-9-22)10-16-18(24-20)13-25(21(16)27)15-6-2-3-7-15/h10,15,17H,2-9,11-13H2,1H3,(H,23,26)
• InChIKey: MHWNAYCFTKIROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)spiro[2.4]heptane-1-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.962779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.41464
• LogD (pH = 7.4): 2.4146419
• Log P: 2.414642
• 摩尔折射率: 105.7351 cm^3
• 极化性: 40.713882 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.81
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5