6-(3,4-dimethoxybenzoyl)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase编号: 314432
• 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)OC)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C28H34FN3O4/c1-35-24-7-6-21(17-25(24)36-2)26(33)31-10-8-28(9-11-31)18-23(28)27(34)32-14-12-30(13-15-32)19-20-4-3-5-22(29)16-20/h3-7,16-17,23H,8-15,18-19H2,1-2H3
• InChIKey: ODDBGWGXTJRTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dimethoxybenzoyl)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC传统名: 6-(3,4-dimethoxybenzoyl)-1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• 别名: 6-(3,4-dimethoxybenzoyl)-1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6735072
• LogD (pH = 7.4): 2.4763076
• Log P: 2.5070508
• 摩尔折射率: 135.9543 cm^3
• 极化性: 51.957943 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4