(2S,4R)-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 839875
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1n(cc(n1)C1CCCCC1)[C@@H]1C[C@@H](C(=O)N(CC)CC)NC1
• Canonical SMILES: CCN(C(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C1CCCCC1)CC
• InChI: InChI=1S/C17H29N5O/c1-3-21(4-2)17(23)15-10-14(11-18-15)22-12-16(19-20-22)13-8-6-5-7-9-13/h12-15,18H,3-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: GZDJLRDPHOIFSG-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-cyclohexyl-1,2,3-triazol-1-yl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2126694
• LogD (pH = 7.4): 0.12583661
• Log P: 1.8928659
• 摩尔折射率: 101.3458 cm^3
• 极化性: 35.086567 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5