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

• ChemBase编号: 819555
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1NC(=O)NC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CNC(=O)N1)C1CCCC1
• InChI: InChI=1S/C18H23N5O4/c1-27-16-10(7-19-15(24)13-8-20-18(26)22-13)6-12-14(21-16)9-23(17(12)25)11-4-2-3-5-11/h6,11,13H,2-5,7-9H2,1H3,(H,19,24)(H2,20,22,26)
• InChIKey: CMIQEVUXXCQLQG-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-oxoimidazolidine-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-oxoimidazolidine-4-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-oxoimidazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.441991
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5523552
• LogD (pH = 7.4): -0.5523567
• Log P: -0.5523532
• 摩尔折射率: 96.0656 cm^3
• 极化性: 36.525017 Å^3
• 极化表面积: 112.66 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: 3
• Log P: -1.11
• LOG S: -2.29
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 5