8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 512906
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C19H25N3O/c1-13-14(2)21-18-15(4-3-5-16(13)18)11-22-8-6-19(7-9-22)10-17(23)20-12-19/h3-5,21H,6-12H2,1-2H3,(H,20,23)
• InChIKey: QVOBOLGBDXHFMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,3-dimethyl-1H-indol-7-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.720322
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.4035047
• LogD (pH = 7.4): -0.01759524
• Log P: 1.9426858
• 摩尔折射率: 93.5425 cm^3
• 极化性: 36.935413 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.98
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2