9-[(1,5-dimethyl-1H-indol-2-yl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 412274
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)CN1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2cc3c(n2C)ccc(c3)C)CCC1=O)C
• InChI: InChI=1S/C24H36N4O/c1-19-5-6-22-20(15-19)16-21(26(22)4)17-27-11-9-24(10-12-27)8-7-23(29)28(18-24)14-13-25(2)3/h5-6,15-16H,7-14,17-18H2,1-4H3
• InChIKey: JSFSKZWLBFONNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,5-dimethyl-1H-indol-2-yl)methyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-[(1,5-dimethylindol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[(1,5-dimethyl-1H-indol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4392796
• LogD (pH = 7.4): -0.054727152
• Log P: 2.5736911
• 摩尔折射率: 120.6838 cm^3
• 极化性: 47.685074 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.56
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 5