2-cyclopropyl-8-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 576762
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(cc1)OCCO)CCC2)C1CC1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H30N2O3/c24-12-13-26-19-6-2-17(3-7-19)14-22-11-1-9-21(15-22)10-8-20(25)23(16-21)18-4-5-18/h2-3,6-7,18,24H,1,4-5,8-16H2
• InChIKey: VZBIPSNFTKQMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[4-(2-hydroxyethoxy)benzyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3687832
• LogD (pH = 7.4): 0.36605534
• Log P: 1.5728847
• 摩尔折射率: 101.5755 cm^3
• 极化性: 39.792 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.0
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6