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

• ChemBase编号: 697949
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)[C@@H](N)CC)OC)C1CCCC1
• Canonical SMILES: CC[C@@H](C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1)N
• InChI: InChI=1S/C18H26N4O3/c1-3-14(19)16(23)20-9-11-8-13-15(21-17(11)25-2)10-22(18(13)24)12-6-4-5-7-12/h8,12,14H,3-7,9-10,19H2,1-2H3,(H,20,23)/t14-/m0/s1
• InChIKey: XXCPXFVULSRBEW-AWEZNQCLSA-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)butanamide
• IUPAC传统名: (2S)-2-amino-N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)butanamide
• 别名: (2S)-2-amino-N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.934313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8982735
• LogD (pH = 7.4): -0.29101807
• Log P: 0.789525
• 摩尔折射率: 94.29 cm^3
• 极化性: 36.34026 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: 0.42
• LOG S: -2.08
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6