2-cyclopropyl-8-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376904
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCn1c(=O)cccc1C)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H29N3O3/c1-16-4-2-5-19(26)23(16)13-9-18(25)22-12-3-10-21(14-22)11-8-20(27)24(15-21)17-6-7-17/h2,4-5,17H,3,6-15H2,1H3
• InChIKey: ZCZJQVVFOVBKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30403098
• LogD (pH = 7.4): 0.30403158
• Log P: 0.30403158
• 摩尔折射率: 105.38 cm^3
• 极化性: 39.651295 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.69
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4