(2S,4R)-4-amino-1-(1,6-dimethyl-1H-indole-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 861078
• 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)NCC)C[C@H](C2)N)n(c2c(c1)ccc(c2)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(n1C)cc(cc2)C)N
• InChI: InChI=1S/C18H24N4O2/c1-4-20-17(23)15-9-13(19)10-22(15)18(24)16-8-12-6-5-11(2)7-14(12)21(16)3/h5-8,13,15H,4,9-10,19H2,1-3H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: IZZKZHAEFLTWCS-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(1,6-dimethyl-1H-indole-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(1,6-dimethylindole-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(1,6-dimethyl-1H-indol-2-yl)carbonyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.47413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2978384
• LogD (pH = 7.4): -1.0957575
• Log P: 0.6417979
• 摩尔折射率: 93.6455 cm^3
• 极化性: 36.78963 Å^3
• 极化表面积: 80.36 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: 3
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.22
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3