2-cyclopropyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 818011
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc(O)ccc1)CCC2)C1CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H26N2O2/c22-17-4-1-3-15(11-17)12-20-10-2-8-19(13-20)9-7-18(23)21(14-19)16-5-6-16/h1,3-4,11,16,22H,2,5-10,12-14H2
• InChIKey: YYWAVICCBZBMJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(3-hydroxybenzyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.465392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63549703
• LogD (pH = 7.4): 1.1281805
• Log P: 1.8839854
• 摩尔折射率: 90.8009 cm^3
• 极化性: 35.417404 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.37
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3