(1s,4s)-4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)cyclohexan-1-amine

• ChemBase编号: 854491
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: c1(n(ccn1)C)CN(C1CC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C15H26N4/c1-18-9-8-17-15(18)11-19(14-6-7-14)10-12-2-4-13(16)5-3-12/h8-9,12-14H,2-7,10-11,16H2,1H3/t12-,13+
• InChIKey: NNZUKSMWAROWMD-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)cyclohexan-1-amine
• 别名: [(cis-4-aminocyclohexyl)methyl]cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1701446
• LogD (pH = 7.4): -2.2268927
• Log P: 1.1792625
• 摩尔折射率: 78.0624 cm^3
• 极化性: 30.760765 Å^3
• 极化表面积: 47.08 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -0.81
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 5