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

• ChemBase编号: 847072
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1([nH]c2c(c1C)cccc2Cl)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)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C18H25ClN4O/c1-10(2)21-18(24)16-7-12(20)8-23(16)9-15-11(3)13-5-4-6-14(19)17(13)22-15/h4-6,10,12,16,22H,7-9,20H2,1-3H3,(H,21,24)/t12-,16+/m1/s1
• InChIKey: XYKDVHQBFVSXNP-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945605
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.9348044
• LogD (pH = 7.4): 0.14421132
• Log P: 2.082146
• 摩尔折射率: 97.6433 cm^3
• 极化性: 39.28293 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: 2.69
• LOG S: -4.04
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 4