(2S,4R)-N-ethyl-4-{4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 538311
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1n(cc(n1)c1ccc(CN2CCCC2)cc1)[C@@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-2-21-20(27)18-11-17(12-22-18)26-14-19(23-24-26)16-7-5-15(6-8-16)13-25-9-3-4-10-25/h5-8,14,17-18,22H,2-4,9-13H2,1H3,(H,21,27)/t17-,18+/m1/s1
• InChIKey: MHBYYMGCKXZYOQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-{4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-{4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-{4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,2,3-triazol-1-yl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.353347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.0166006
• LogD (pH = 7.4): -2.3244898
• Log P: 1.4477794
• 摩尔折射率: 116.7547 cm^3
• 极化性: 42.117783 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 0.29
• LOG S: -3.44
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6