(1s,4s)-4-[4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase编号: 615631
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C20H27N5O2/c1-27-18-7-2-14-8-10-24(11-9-15(14)12-18)20(26)19-13-25(23-22-19)17-5-3-16(21)4-6-17/h2,7,12-13,16-17H,3-6,8-11,21H2,1H3/t16-,17+
• InChIKey: SUVHVAJXXWTTKD-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[4-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-[4-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• 别名: (cis-4-{4-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.122808
• LogD (pH = 7.4): -0.83605593
• Log P: 1.9050945
• 摩尔折射率: 115.2998 cm^3
• 极化性: 39.62413 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 3