1-[(2-fluorophenyl)methoxy]-8-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 334062
• 分子式: C27H30FN3O4
• 平均质量: 479.5432032
• 单一同位素质量: 479.22203468
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCC2(N(C(=O)CC2)OCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N2OCc1ccccc1F)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C27H30FN3O4/c28-23-9-5-4-8-21(23)19-35-31-24(32)10-11-27(31)12-14-29(15-13-27)26(34)18-30-17-22(16-25(30)33)20-6-2-1-3-7-20/h1-9,22H,10-19H2
• InChIKey: UOAFKWQOPFAUJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-[2-(2-oxo-4-phenylpyrrolidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-[(2-oxo-4-phenyl-1-pyrrolidinyl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 19.477009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6839865
• LogD (pH = 7.4): 1.6839865
• Log P: 1.6839865
• 摩尔折射率: 128.1078 cm^3
• 极化性: 49.368744 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.63
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6