8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 424061
• 分子式: C22H30ClN3O
• 平均质量: 387.9461
• 单一同位素质量: 387.20774028
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C22H30ClN3O/c1-15(2)12-26-14-22(11-21(26)27)6-8-25(9-7-22)13-20-16(3)18-10-17(23)4-5-19(18)24-20/h4-5,10,15,24H,6-9,11-14H2,1-3H3
• InChIKey: HMYGHHNVMLYUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.652098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7175521
• LogD (pH = 7.4): 2.426117
• Log P: 3.7351496
• 摩尔折射率: 111.716 cm^3
• 极化性: 44.381363 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.71
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4