(2S,4S)-N-ethyl-4-(4-{2-[(2-methylphenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 765834
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NCC)C(NC(=O)c1c(C)cccc1)(C)C
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1ccccc1C)(C)C
• InChI: InChI=1S/C20H28N6O2/c1-5-21-19(28)16-10-14(11-22-16)26-12-17(24-25-26)20(3,4)23-18(27)15-9-7-6-8-13(15)2/h6-9,12,14,16,22H,5,10-11H2,1-4H3,(H,21,28)(H,23,27)/t14-,16-/m0/s1
• InChIKey: ZEUCCHZUWANUIG-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(4-{2-[(2-methylphenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(4-{2-[(2-methylphenyl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(4-{1-methyl-1-[(2-methylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.940271
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6182806
• LogD (pH = 7.4): -0.22363219
• Log P: 1.4627224
• 摩尔折射率: 118.2207 cm^3
• 极化性: 40.884983 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.38
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6