9-ethyl-3-{[1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-9H-carbazole

• ChemBase编号: 329772
• 分子式: C29H38N4O
• 平均质量: 458.63822
• 单一同位素质量: 458.30456186
• SMILES: C1(C2(C1)CCN(Cc1cc3c(n(c4c3cccc4)CC)cc1)CC2)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)CN1CCC2(CC1)CC2C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C29H38N4O/c1-3-33-26-8-5-4-7-23(26)24-19-22(9-10-27(24)33)21-31-15-11-29(12-16-31)20-25(29)28(34)32-14-6-13-30(2)17-18-32/h4-5,7-10,19,25H,3,6,11-18,20-21H2,1-2H3
• InChIKey: MOZSUUTWQYDXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-3-{[1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}-9H-carbazole
• IUPAC传统名: 9-ethyl-3-{[1-(4-methyl-1,4-diazepane-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl}carbazole
• 别名: 9-ethyl-3-({1-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-6-azaspiro[2.5]oct-6-yl}methyl)-9H-carbazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.281572
• LogD (pH = 7.4): 1.0434605
• Log P: 3.3567064
• 摩尔折射率: 139.7947 cm^3
• 极化性: 56.446754 Å^3
• 极化表面积: 31.72 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: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.6
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 3