9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 750724
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C#CCO)cc1)CC2)CC1OCCC1
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C24H32N2O3/c27-15-1-3-20-5-7-21(8-6-20)17-25-13-11-24(12-14-25)10-9-23(28)26(19-24)18-22-4-2-16-29-22/h5-8,22,27H,2,4,9-19H2
• InChIKey: MXOWXLKXDHYNTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[4-(3-hydroxyprop-1-yn-1-yl)phenyl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(3-hydroxyprop-1-yn-1-yl)benzyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.117993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2121396
• LogD (pH = 7.4): 0.4329065
• Log P: 1.9242692
• 摩尔折射率: 112.4653 cm^3
• 极化性: 44.224686 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: 2.06
• LOG S: -3.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6