2-(cyclopropylmethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 792884
• 分子式: C23H31FN2O2
• 平均质量: 386.5028432
• 单一同位素质量: 386.23695646
• SMILES: N1(C(=O)CCC2(C1)CN(CCCC(=O)c1ccc(cc1)F)CCC2)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C23H31FN2O2/c24-20-8-6-19(7-9-20)21(27)3-1-13-25-14-2-11-23(16-25)12-10-22(28)26(17-23)15-18-4-5-18/h6-9,18H,1-5,10-17H2
• InChIKey: IPEJULNKPWGUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.396276
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.013058196
• LogD (pH = 7.4): 1.7264612
• Log P: 2.9117959
• 摩尔折射率: 108.5107 cm^3
• 极化性: 41.89078 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7