(1s,4s)-4-{[methyl(quinolin-6-ylmethyl)amino]methyl}cyclohexan-1-amine

• ChemBase编号: 752692
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1c2c(cc(CN(C[C@@H]3CC[C@H](N)CC3)C)cc2)ccc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H25N3/c1-21(12-14-4-7-17(19)8-5-14)13-15-6-9-18-16(11-15)3-2-10-20-18/h2-3,6,9-11,14,17H,4-5,7-8,12-13,19H2,1H3/t14-,17+
• InChIKey: PBEFWYWZRBUWSX-KDYLLFBJSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[methyl(quinolin-6-ylmethyl)amino]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[methyl(quinolin-6-ylmethyl)amino]methyl}cyclohexan-1-amine
• 别名: [(cis-4-aminocyclohexyl)methyl]methyl(quinolin-6-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7879784
• LogD (pH = 7.4): -2.43634
• Log P: 2.6929803
• 摩尔折射率: 87.594 cm^3
• 极化性: 35.95905 Å^3
• 极化表面积: 42.15 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.35
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 4