(2S,4R)-4-amino-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 732540
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C17H25N5O/c1-11(2)19-17(23)16-8-13(18)9-21(16)10-14-15-6-4-5-7-22(15)12(3)20-14/h4-7,11,13,16H,8-10,18H2,1-3H3,(H,19,23)/t13-,16+/m1/s1
• InChIKey: DHOKMSLZOLBNKC-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.419667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8437057
• LogD (pH = 7.4): -2.7909443
• Log P: -0.41138688
• 摩尔折射率: 91.0305 cm^3
• 极化性: 35.82654 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.1
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 4