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

• ChemBase编号: 715020
• 分子式: C20H25FN2O3
• 平均质量: 360.4225032
• 单一同位素质量: 360.18492089
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(c1ccc(cc1)F)O)CC2)C1CC1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1)O
• InChI: InChI=1S/C20H25FN2O3/c21-15-3-1-14(2-4-15)18(25)19(26)22-11-9-20(10-12-22)8-7-17(24)23(13-20)16-5-6-16/h1-4,16,18,25H,5-13H2
• InChIKey: TUTQREUQOAOGPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(4-fluorophenyl)-2-hydroxyacetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-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): 1.0290546
• LogD (pH = 7.4): 1.0290508
• Log P: 1.029055
• 摩尔折射率: 94.9091 cm^3
• 极化性: 36.661766 Å^3
• 极化表面积: 60.85 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: 1.44
• LOG S: -3.06
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3