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

• ChemBase编号: 377763
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: n1n(cc(n1)CN1C[C@@H](CC1)N)C1CCN(C(=O)[C@@H]2CC[C@H](CC2)C)CC1
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)C(=O)N1CCC(CC1)n1nnc(c1)CN1CC[C@H](C1)N
• InChI: InChI=1S/C20H34N6O/c1-15-2-4-16(5-3-15)20(27)25-10-7-19(8-11-25)26-14-18(22-23-26)13-24-9-6-17(21)12-24/h14-17,19H,2-13,21H2,1H3/t15-,16-,17-/m1/s1
• InChIKey: AKVIWUFYKSTZQP-BRWVUGGUSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[(1-{1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3R)-1-[(1-{1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methyl]pyrrolidin-3-amine
• 别名: (3R)-1-[(1-{1-[(trans-4-methylcyclohexyl)carbonyl]piperidin-4-yl}-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): -2.213224
• LogD (pH = 7.4): -1.2893903
• Log P: 0.8485385
• 摩尔折射率: 117.3284 cm^3
• 极化性: 41.481617 Å^3
• 极化表面积: 80.28 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.21
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 4