(2S,4S)-N,N-diethyl-4-(4-{[methyl(pyrrolidine-1-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 464764
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: n1n(cc(n1)CN(C(=O)N1CCCC1)C)[C@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)N1CCCC1)C)CC
• InChI: InChI=1S/C18H31N7O2/c1-4-23(5-2)17(26)16-10-15(11-19-16)25-13-14(20-21-25)12-22(3)18(27)24-8-6-7-9-24/h13,15-16,19H,4-12H2,1-3H3/t15-,16-/m0/s1
• InChIKey: GYHXHXDRZBZHEN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(4-{[methyl(pyrrolidine-1-carbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(4-{[methyl(pyrrolidine-1-carbonyl)amino]methyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-(4-{[methyl(pyrrolidin-1-ylcarbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6757977
• LogD (pH = 7.4): -2.3075972
• Log P: -0.58263946
• 摩尔折射率: 113.8549 cm^3
• 极化性: 39.389206 Å^3
• 极化表面积: 86.6 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: 1
• Log P: -0.42
• LOG S: -2.9
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 6