7-methyl-2-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 472102
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H25N3O3/c1-21-10-4-8-20(19(21)26)9-12-22(14-20)18(25)15-5-2-6-16(13-15)23-11-3-7-17(23)24/h2,5-6,13H,3-4,7-12,14H2,1H3
• InChIKey: YXFHJGYBJPABSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[3-(2-oxopyrrolidin-1-yl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5519263
• LogD (pH = 7.4): 0.5519267
• Log P: 0.5519267
• 摩尔折射率: 98.4169 cm^3
• 极化性: 37.340103 Å^3
• 极化表面积: 60.93 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: 0
• Log P: -0.22
• LOG S: -2.91
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2