2-(3-hydroxypropyl)-9-[2-(methylamino)-2-phenylacetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 574689
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCO)CC1)C(c1ccccc1)NC
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)C(c2ccccc2)NC)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-22-19(17-6-3-2-4-7-17)20(27)23-13-10-21(11-14-23)9-8-18(26)24(16-21)12-5-15-25/h2-4,6-7,19,22,25H,5,8-16H2,1H3
• InChIKey: DVOFJZNLABFDMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5249133
• LogD (pH = 7.4): -0.80294704
• Log P: 0.11634483
• 摩尔折射率: 105.0713 cm^3
• 极化性: 41.05514 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6