2-methyl-9-[2-(pyrrolidin-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 583183
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C21H29N3O2/c1-23-15-21(8-6-19(23)25)9-12-24(13-10-21)20(26)18-5-3-2-4-17(18)16-7-11-22-14-16/h2-5,16,22H,6-15H2,1H3
• InChIKey: MGRUTRBRVVCQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(pyrrolidin-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(pyrrolidin-3-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[2-(3-pyrrolidinyl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3404403
• LogD (pH = 7.4): -1.975853
• Log P: 0.89423156
• 摩尔折射率: 102.8349 cm^3
• 极化性: 39.41113 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: 0.08
• LOG S: -3.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2