8-(3-methylbutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 740100
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC(C)C)CCC2)CCc1ncccc1
• Canonical SMILES: CC(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1)C
• InChI: InChI=1S/C21H31N3O2/c1-17(2)14-20(26)23-12-5-9-21(15-23)10-7-19(25)24(16-21)13-8-18-6-3-4-11-22-18/h3-4,6,11,17H,5,7-10,12-16H2,1-2H3
• InChIKey: IYHFUQSPNVCNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylbutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methylbutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-methylbutanoyl)-2-[2-(2-pyridinyl)ethyl]-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): 1.6709498
• LogD (pH = 7.4): 1.714339
• Log P: 1.7149235
• 摩尔折射率: 101.6768 cm^3
• 极化性: 39.85213 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5