(2S,4R)-4-amino-1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 566127
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)c(n(c2c1cc(cc2)OC)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(C)n(c2c1cc(OC)cc2)C)N
• InChI: InChI=1S/C18H24N4O3/c1-10-16(13-8-12(25-4)5-6-14(13)21(10)3)18(24)22-9-11(19)7-15(22)17(23)20-2/h5-6,8,11,15H,7,9,19H2,1-4H3,(H,20,23)/t11-,15+/m1/s1
• InChIKey: YBOBHYSWFOQGRI-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(5-methoxy-1,2-dimethylindole-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.350997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0461833
• LogD (pH = 7.4): -1.8441204
• Log P: -0.106542535
• 摩尔折射率: 95.5911 cm^3
• 极化性: 37.465637 Å^3
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.12
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 3