3,7-dimethyl-11-(1-methyl-1H-indole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 745119
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H30N4O/c1-22-13-9-21(10-14-22)16-25(12-6-11-23(21)2)20(26)19-15-17-7-4-5-8-18(17)24(19)3/h4-5,7-8,15H,6,9-14,16H2,1-3H3
• InChIKey: QBMDQVWLWRAZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-(1-methyl-1H-indole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-(1-methylindole-2-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-[(1-methyl-1H-indol-2-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1777146
• LogD (pH = 7.4): -0.5180386
• Log P: 1.3713316
• 摩尔折射率: 107.0467 cm^3
• 极化性: 42.0152 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 1