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

• ChemBase编号: 590252
• 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)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]c2c(c1CC)cccc2)N
• InChI: InChI=1S/C18H24N4O2/c1-3-12-13-7-5-6-8-14(13)21-16(12)18(24)22-10-11(19)9-15(22)17(23)20-4-2/h5-8,11,15,21H,3-4,9-10,19H2,1-2H3,(H,20,23)/t11-,15+/m1/s1
• InChIKey: RQBKKPQYQQBNON-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.380168
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.0769458
• LogD (pH = 7.4): -0.87486535
• Log P: 0.86269045
• 摩尔折射率: 93.3498 cm^3
• 极化性: 36.872154 Å^3
• 极化表面积: 91.22 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: -0.67
• LOG S: -2.33
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4