9-(2-hydroxy-4-methylpentanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 562756
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CC(C)C)O)CC2)CCc1ccccc1
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccc1)O)C
• InChI: InChI=1S/C23H34N2O3/c1-18(2)16-20(26)22(28)24-14-11-23(12-15-24)10-8-21(27)25(17-23)13-9-19-6-4-3-5-7-19/h3-7,18,20,26H,8-17H2,1-2H3
• InChIKey: IRBKFVHFDIPDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-4-methylpentanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-4-methylpentanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-4-methylpentanoyl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.164232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3203676
• LogD (pH = 7.4): 2.320367
• Log P: 2.3203678
• 摩尔折射率: 110.6587 cm^3
• 极化性: 43.212456 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 3.08
• LOG S: -4.65
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6