2-cyclopropyl-9-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 533848
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C(CC2(C1)CCN(CC2)CCOCCO)c1ccccc1)C1CC1
• Canonical SMILES: OCCOCCN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c25-13-15-27-14-12-23-10-8-22(9-11-23)16-20(18-4-2-1-3-5-18)21(26)24(17-22)19-6-7-19/h1-5,19-20,25H,6-17H2
• InChIKey: AHKZZHISHPTVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5978264
• LogD (pH = 7.4): 0.082652934
• Log P: 1.4799901
• 摩尔折射率: 106.3667 cm^3
• 极化性: 41.65091 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.23
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7