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

• ChemBase编号: 558404
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(c(O)ccc1)C)CC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCN(CC2)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H26N2O3/c1-14-16(3-2-4-17(14)23)19(25)21-11-9-20(10-12-21)8-7-18(24)22(13-20)15-5-6-15/h2-4,15,23H,5-13H2,1H3
• InChIKey: ICAXLAUOZIAEFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.277445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8311297
• LogD (pH = 7.4): 1.8255157
• Log P: 1.8312021
• 摩尔折射率: 96.3252 cm^3
• 极化性: 36.66214 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: 1.11
• LOG S: -2.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2