2-cyclopentyl-9-(2-hydroxy-3-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 366344
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)c(c(ccc1)C)O
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C22H30N2O3/c1-16-5-4-8-18(20(16)26)21(27)23-13-11-22(12-14-23)10-9-19(25)24(15-22)17-6-2-3-7-17/h4-5,8,17,26H,2-3,6-7,9-15H2,1H3
• InChIKey: PALYBLKAQLKUDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.551817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.369956
• LogD (pH = 7.4): 3.34096
• Log P: 3.3703396
• 摩尔折射率: 105.5272 cm^3
• 极化性: 40.340256 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.53
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2