(1s,4s)-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}cyclohexan-1-amine

• ChemBase编号: 616434
• 分子式: C19H31N3
• 平均质量: 301.46954
• 单一同位素质量: 301.25179801
• SMILES: N1(c2c(C)cccc2)CCN(C[C@@H]2CC[C@H](N)CC2)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H31N3/c1-16-5-2-3-6-19(16)22-12-4-11-21(13-14-22)15-17-7-9-18(20)10-8-17/h2-3,5-6,17-18H,4,7-15,20H2,1H3/t17-,18+
• InChIKey: OHUBCRYBWRUENY-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]methyl}cyclohexan-1-amine
• 别名: (cis-4-{[4-(2-methylphenyl)-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): -3.3629887
• LogD (pH = 7.4): -2.1452494
• Log P: 3.1224732
• 摩尔折射率: 95.5153 cm^3
• 极化性: 36.976295 Å^3
• 极化表面积: 32.5 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: 2
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.1
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3