3-[(dimethylamino)methyl]-1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 661327
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H28N6O2/c1-20(2)10-16(24)7-8-21(11-16)15(23)14-9-22(19-18-14)13-5-3-12(17)4-6-13/h9,12-13,24H,3-8,10-11,17H2,1-2H3/t12-,13+,16?
• InChIKey: GNGVYSBXLFVCSF-OCZCAGDBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carbonyl}pyrrolidin-3-ol
• 别名: 1-{[1-(cis-4-aminocyclohexyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982761
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.0136623
• LogD (pH = 7.4): -5.128997
• Log P: -0.7897439
• 摩尔折射率: 102.927 cm^3
• 极化性: 35.216213 Å^3
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.81
• LOG S: -0.56
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4