9-(3-hydroxypropyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 503054
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)CCCO)C
• Canonical SMILES: OCCCN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-20-15-19(8-11-21(12-9-19)10-5-13-22)14-17(18(20)23)16-6-3-2-4-7-16/h2-4,6-7,17,22H,5,8-15H2,1H3
• InChIKey: AHHFBTSEOQRBIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1468847
• LogD (pH = 7.4): -0.6282151
• Log P: 1.1213608
• 摩尔折射率: 92.9774 cm^3
• 极化性: 36.164684 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4