(2S,4R)-4-amino-N-methyl-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 685241
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)n(c2c(c1C)cccc2C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(C)c2c(n1C)c(C)ccc2)N
• InChI: InChI=1S/C18H24N4O2/c1-10-6-5-7-13-11(2)16(21(4)15(10)13)18(24)22-9-12(19)8-14(22)17(23)20-3/h5-7,12,14H,8-9,19H2,1-4H3,(H,20,23)/t12-,14+/m1/s1
• InChIKey: OKAOWWLZCUSCDP-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(1,3,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(1,3,7-trimethylindole-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(1,3,7-trimethyl-1H-indol-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.765835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1412249
• LogD (pH = 7.4): -0.93914413
• Log P: 0.7984113
• 摩尔折射率: 93.9381 cm^3
• 极化性: 36.71357 Å^3
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.16
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 2