2-(cyclopropylmethyl)-9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 476930
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(c1ccc(cc1)F)O)CC2)CC1CC1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)O
• InChI: InChI=1S/C21H27FN2O3/c22-17-5-3-16(4-6-17)19(26)20(27)23-11-9-21(10-12-23)8-7-18(25)24(14-21)13-15-1-2-15/h3-6,15,19,26H,1-2,7-14H2
• InChIKey: XFRWPFYROGZFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(4-fluorophenyl)(hydroxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.414552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3440672
• LogD (pH = 7.4): 1.3440635
• Log P: 1.3440677
• 摩尔折射率: 99.6399 cm^3
• 极化性: 38.49426 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.61
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4