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

• ChemBase编号: 390854
• 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)C1(OCCCC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(C)CCCCO1)C1CCCC1
• InChI: InChI=1S/C21H29N3O4/c1-21(9-5-6-10-28-21)20(26)22-12-14-11-16-17(23-18(14)27-2)13-24(19(16)25)15-7-3-4-8-15/h11,15H,3-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: ONFUWUQVLFYOII-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)-2-methyloxane-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methyloxane-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.324001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.943333
• LogD (pH = 7.4): 1.9433345
• Log P: 1.9433349
• 摩尔折射率: 104.9664 cm^3
• 极化性: 40.315357 Å^3
• 极化表面积: 80.76 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: 1
• Log P: 1.08
• LOG S: -2.95
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5