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

• ChemBase编号: 632233
• 分子式: C18H30N4
• 平均质量: 302.4576
• 单一同位素质量: 302.24704698
• SMILES: N1(c2cc(ncc2)C)CCN(C[C@@H]2CC[C@H](N)CC2)CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H30N4/c1-15-13-18(7-8-20-15)22-10-2-9-21(11-12-22)14-16-3-5-17(19)6-4-16/h7-8,13,16-17H,2-6,9-12,14,19H2,1H3/t16-,17+
• InChIKey: CWZYSUGNLKYBQP-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}cyclohexan-1-amine
• 别名: (cis-4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.2981653
• LogD (pH = 7.4): -4.4495325
• Log P: 1.5227497
• 摩尔折射率: 92.9087 cm^3
• 极化性: 36.0447 Å^3
• 极化表面积: 45.39 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: 2.19
• LOG S: -2.27
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 3