6-(3-fluoro-4-methoxybenzoyl)-1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase编号: 471992
• 分子式: C28H34FN3O4
• 平均质量: 495.5856632
• 单一同位素质量: 495.2533348
• SMILES: C1(C2(C1)CCN(C(=O)c1cc(c(cc1)OC)F)CC2)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C28H34FN3O4/c1-35-24-6-4-3-5-21(24)19-30-13-15-32(16-14-30)27(34)22-18-28(22)9-11-31(12-10-28)26(33)20-7-8-25(36-2)23(29)17-20/h3-8,17,22H,9-16,18-19H2,1-2H3
• InChIKey: VBYMETRGCVWPTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxybenzoyl)-1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(3-fluoro-4-methoxybenzoyl)-1-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• 别名: 6-(3-fluoro-4-methoxybenzoyl)-1-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.31
• 极化表面积: 62.32 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5070034
• LogD (pH = 7.4): 2.4603078
• Log P: 2.5070508
• 摩尔折射率: 135.9543 cm^3
• 极化性: 51.956673 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6