{5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}(pyridin-4-ylmethyl)amine

• ChemBase编号: 726314
• 分子式: C21H25N3
• 平均质量: 319.4433
• 单一同位素质量: 319.20484782
• SMILES: [nH]1c2c(c3c1ccc(c3)CNCc1ccncc1)CCCCCC2
• Canonical SMILES: C1CCCc2c(CC1)c1cc(CNCc3ccncc3)ccc1[nH]2
• InChI: InChI=1S/C21H25N3/c1-2-4-6-20-18(5-3-1)19-13-17(7-8-21(19)24-20)15-23-14-16-9-11-22-12-10-16/h7-13,23-24H,1-6,14-15H2
• InChIKey: DYVLBIKOHLGQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}(pyridin-4-ylmethyl)amine
• IUPAC传统名: {5H,6H,7H,8H,9H,10H,11H-cycloocta[b]indol-2-ylmethyl}(pyridin-4-ylmethyl)amine
• 别名: (6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)(4-pyridinylmethyl)amine

理论计算性质

JChem

• Acid pKa: 17.251488
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.270482
• LogD (pH = 7.4): 2.8274622
• Log P: 4.2426424
• 摩尔折射率: 99.5639 cm^3
• 极化性: 39.701168 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.2
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 4