9-(2-methoxybutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 555860
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(OC)CC)CC2)CCc1ncccc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)OC
• InChI: InChI=1S/C21H31N3O3/c1-3-18(27-2)20(26)23-14-10-21(11-15-23)9-7-19(25)24(16-21)13-8-17-6-4-5-12-22-17/h4-6,12,18H,3,7-11,13-16H2,1-2H3
• InChIKey: CFNRYBLSBPGNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-methoxybutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-methoxybutanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-methoxybutanoyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0000845
• LogD (pH = 7.4): 1.0434731
• Log P: 1.0440576
• 摩尔折射率: 103.5256 cm^3
• 极化性: 40.55286 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6