2-(3-hydroxypropyl)-9-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 327354
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)cc(=O)cc(o1)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2cc(=O)cc(o2)C)CCC1=O
• InChI: InChI=1S/C19H26N2O5/c1-14-11-15(23)12-16(26-14)18(25)20-8-5-19(6-9-20)4-3-17(24)21(13-19)7-2-10-22/h11-12,22H,2-10,13H2,1H3
• InChIKey: WYDOOBLFVVKKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypropyl)-9-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(3-hydroxypropyl)-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(3-hydroxypropyl)-9-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 36.92049 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.932523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68431133
• LogD (pH = 7.4): -0.6843107
• Log P: -0.6843107
• 摩尔折射率: 98.9953 cm^3

Provided by Chembridge

• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.43