(2S,4S)-4-amino-N-(propan-2-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 856442
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1n(c2ncccc2)ccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C18H25N5O/c1-13(2)21-18(24)16-10-14(19)11-22(16)12-15-6-5-9-23(15)17-7-3-4-8-20-17/h3-9,13-14,16H,10-12,19H2,1-2H3,(H,21,24)/t14-,16-/m0/s1
• InChIKey: ZCFLHLKVLBGANN-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(propan-2-yl)-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.505026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.882423
• LogD (pH = 7.4): -0.7362663
• Log P: 1.2042215
• 摩尔折射率: 104.6198 cm^3
• 极化性: 36.843975 Å^3
• 极化表面积: 76.18 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: 2
• Log P: 1.11
• LOG S: -2.54
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5