(2S,4S)-4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 498884
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1n(cc(n1)CC1CCCCC1)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CC1CCCCC1
• InChI: InChI=1S/C16H27N5O/c1-2-17-16(22)15-9-14(10-18-15)21-11-13(19-20-21)8-12-6-4-3-5-7-12/h11-12,14-15,18H,2-10H2,1H3,(H,17,22)/t14-,15-/m0/s1
• InChIKey: OERNFVXXHCBCCR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[4-(cyclohexylmethyl)-1,2,3-triazol-1-yl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.059919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5951473
• LogD (pH = 7.4): -0.23379973
• Log P: 1.5009834
• 摩尔折射率: 96.2756 cm^3
• 极化性: 33.248325 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.61
• LOG S: -2.8
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5