(1s,4s)-4-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 508013
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)nnn(c1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C18H24N6O/c19-14-5-7-15(8-6-14)24-12-16(21-22-24)18(25)23-10-2-4-17(23)13-3-1-9-20-11-13/h1,3,9,11-12,14-15,17H,2,4-8,10,19H2/t14-,15+,17?
• InChIKey: VICZQECRGSKGHQ-FKEKPDDDSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: (cis-4-{4-[(2-pyridin-3-ylpyrrolidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 极化性: 36.21084 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1143796
• LogD (pH = 7.4): -1.7599952
• Log P: 0.98210824
• 摩尔折射率: 105.8263 cm^3

Provided by Chembridge

• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -0.62