(3R)-1-({1-[(1-cyclohexanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine

• ChemBase编号: 846005
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1nc(cn1CC1CCN(C(=O)C2CCCCC2)CC1)CN1C[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CCN(C1)Cc1nnn(c1)CC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C20H34N6O/c21-18-8-9-24(13-18)14-19-15-26(23-22-19)12-16-6-10-25(11-7-16)20(27)17-4-2-1-3-5-17/h15-18H,1-14,21H2/t18-/m1/s1
• InChIKey: ZIUNRMPSNZZESW-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({1-[(1-cyclohexanecarbonylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• IUPAC传统名: (3R)-1-({1-[(1-cyclohexanecarbonylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)pyrrolidin-3-amine
• 别名: (3R)-1-[(1-{[1-(cyclohexylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0555308
• LogD (pH = 7.4): -1.1162645
• Log P: 1.0221201
• 摩尔折射率: 117.5978 cm^3
• 极化性: 41.40243 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5