(1s,4s)-4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-amine

• ChemBase编号: 533916
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: C(=O)(N1CCN(C[C@@H]2CC[C@H](N)CC2)CCC1)C1CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H31N3O/c18-16-7-5-14(6-8-16)13-19-9-2-10-20(12-11-19)17(21)15-3-1-4-15/h14-16H,1-13,18H2/t14-,16+
• InChIKey: CEEVURJFAASDIG-FZNQNYSPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-[(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-amine
• 别名: (cis-4-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]methyl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.0830317
• LogD (pH = 7.4): -3.2275758
• Log P: 1.169191
• 摩尔折射率: 86.247 cm^3
• 极化性: 34.11747 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.66
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 3