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

• ChemBase编号: 669362
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(O)ccc1)CC2)C1CC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H24N2O3/c22-16-3-1-2-14(12-16)18(24)20-10-8-19(9-11-20)7-6-17(23)21(13-19)15-4-5-15/h1-3,12,15,22H,4-11,13H2
• InChIKey: ZIEIAFUSMHQMBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3175732
• LogD (pH = 7.4): 1.3016245
• Log P: 1.3177809
• 摩尔折射率: 91.284 cm^3
• 极化性: 34.898632 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: 0.65
• LOG S: -1.57
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2