2-(cyclopropylmethyl)-9-[3-(4-hydroxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 417778
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccc(cc1)O)CC2)CC1CC1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C22H30N2O3/c25-19-6-3-17(4-7-19)5-8-20(26)23-13-11-22(12-14-23)10-9-21(27)24(16-22)15-18-1-2-18/h3-4,6-7,18,25H,1-2,5,8-16H2
• InChIKey: FMEAEUQLHDYJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[3-(4-hydroxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[3-(4-hydroxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[3-(4-hydroxyphenyl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0574844
• LogD (pH = 7.4): 2.0541525
• Log P: 2.0575275
• 摩尔折射率: 104.6672 cm^3
• 极化性: 40.62891 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.505264

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5