2-(cyclopropylmethyl)-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 643094
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1c(O)cccc1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)COc1ccccc1O
• InChI: InChI=1S/C21H28N2O4/c24-17-4-1-2-5-18(17)27-13-20(26)22-11-3-9-21(14-22)10-8-19(25)23(15-21)12-16-6-7-16/h1-2,4-5,16,24H,3,6-15H2
• InChIKey: WJEIFLBUEUXMKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.925739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4514135
• LogD (pH = 7.4): 1.4501462
• Log P: 1.4514301
• 摩尔折射率: 101.1524 cm^3
• 极化性: 39.48485 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.07
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5