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

• ChemBase编号: 476561
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C24H27N3O/c1-17-19-9-5-6-10-21(19)25-22(17)16-27-13-11-24(12-14-27)15-20(23(28)26-24)18-7-3-2-4-8-18/h2-10,20,25H,11-16H2,1H3,(H,26,28)
• InChIKey: KPSUVIQDAOUNKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.452924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3249113
• LogD (pH = 7.4): 2.0477765
• Log P: 3.3044133
• 摩尔折射率: 112.8859 cm^3
• 极化性: 44.802444 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.18
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 3