8-(4-fluorobenzoyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 661380
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ccc(cc1)F)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O3/c1-29-20-4-2-3-17(13-20)15-26-16-23(14-21(26)27)9-11-25(12-10-23)22(28)18-5-7-19(24)8-6-18/h2-8,13H,9-12,14-16H2,1H3
• InChIKey: LDXYFMXTCOHNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-fluorobenzoyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-fluorobenzoyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(4-fluorobenzoyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4207163
• LogD (pH = 7.4): 2.4207168
• Log P: 2.4207168
• 摩尔折射率: 108.7831 cm^3
• 极化性: 41.268093 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.19
• LOG S: -3.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4