(2S,4R)-4-amino-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 629631
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)Cc1c2[nH]c(c(c2ccc1)C)C
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)Cc1cccc2c1[nH]c(c2C)C)C(=O)NC(C)C
• InChI: InChI=1S/C19H28N4O/c1-11(2)21-19(24)17-8-15(20)10-23(17)9-14-6-5-7-16-12(3)13(4)22-18(14)16/h5-7,11,15,17,22H,8-10,20H2,1-4H3,(H,21,24)/t15-,17+/m1/s1
• InChIKey: MOIKBSGSWJKABR-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.841384
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6736993
• LogD (pH = 7.4): -0.20467527
• Log P: 1.7576613
• 摩尔折射率: 98.1107 cm^3
• 极化性: 39.19506 Å^3
• 极化表面积: 74.15 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: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.57
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4