11-(5-methoxy-1H-indole-2-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 466079
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CC3(N(CCC2)C)CCN(CC3)C)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C21H30N4O2/c1-23-11-7-21(8-12-23)15-25(10-4-9-24(21)2)20(26)19-14-16-13-17(27-3)5-6-18(16)22-19/h5-6,13-14,22H,4,7-12,15H2,1-3H3
• InChIKey: SOHJDBMIGLYXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(5-methoxy-1H-indole-2-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 11-(5-methoxy-1H-indole-2-carbonyl)-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 11-[(5-methoxy-1H-indol-2-yl)carbonyl]-3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 12.655025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5714276
• LogD (pH = 7.4): -0.91136056
• Log P: 0.9899843
• 摩尔折射率: 108.6132 cm^3
• 极化性: 42.749916 Å^3
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.88
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2