2-methyl-8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 551111
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C20H27N3O2/c1-22-14-20(12-18(22)24)7-10-23(11-8-20)19(25)17-5-3-2-4-16(17)15-6-9-21-13-15/h2-5,15,21H,6-14H2,1H3
• InChIKey: MXABIQDMIPNCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[2-(pyrrolidin-3-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[2-(3-pyrrolidinyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7850091
• LogD (pH = 7.4): -2.4204216
• Log P: 0.4496629
• 摩尔折射率: 98.2339 cm^3
• 极化性: 37.57037 Å^3
• 极化表面积: 52.65 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: -0.14
• LOG S: -2.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2