3-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-3,9-diazaspiro[5.5]undecane

• ChemBase编号: 341781
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)N1CCC3(CC1)CCNCC3)c(n2C)C
• InChI: InChI=1S/C21H29N3O2/c1-15-19(17-14-16(26-3)4-5-18(17)23(15)2)20(25)24-12-8-21(9-13-24)6-10-22-11-7-21/h4-5,14,22H,6-13H2,1-3H3
• InChIKey: KQRTVZOQJMSMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-3,9-diazaspiro[5.5]undecane
• IUPAC传统名: 3-(5-methoxy-1,2-dimethylindole-3-carbonyl)-3,9-diazaspiro[5.5]undecane
• 别名: 3-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2978894
• LogD (pH = 7.4): -0.8246911
• Log P: 1.9330544
• 摩尔折射率: 104.9218 cm^3
• 极化性: 41.062813 Å^3
• 极化表面积: 46.5 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2