9-(2-ethylbutanoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 854899
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CC)CC)CC2)CCc1ccncc1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)CC
• InChI: InChI=1S/C22H33N3O2/c1-3-19(4-2)21(27)24-15-10-22(11-16-24)9-5-20(26)25(17-22)14-8-18-6-12-23-13-7-18/h6-7,12-13,19H,3-5,8-11,14-17H2,1-2H3
• InChIKey: KDRPMHGNTVUVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-ethylbutanoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-ethylbutanoyl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-ethylbutanoyl)-2-(2-pyridin-4-ylethyl)-2,9-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): 2.113435
• LogD (pH = 7.4): 2.2279923
• Log P: 2.2297285
• 摩尔折射率: 107.0355 cm^3
• 极化性: 41.692802 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.8
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6