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

• ChemBase编号: 411954
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@H](C1CC1)N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)[C@H](C1CC1)N)C1CCCC1
• InChI: InChI=1S/C19H26N4O3/c1-26-18-12(9-21-17(24)16(20)11-6-7-11)8-14-15(22-18)10-23(19(14)25)13-4-2-3-5-13/h8,11,13,16H,2-7,9-10,20H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: CKQHBVDTZBKIRY-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0236511
• LogD (pH = 7.4): -0.43522888
• Log P: 0.6907719
• 摩尔折射率: 96.9594 cm^3
• 极化性: 37.455887 Å^3
• 极化表面积: 97.55 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: 2
• Log P: 0.25
• LOG S: -3.34
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6