1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-3-(4-methylphenyl)propan-1-one

• ChemBase编号: 332511
• 分子式: C29H36FN3O2
• 平均质量: 477.6134432
• 单一同位素质量: 477.27915563
• SMILES: C1(C2(C1)CCN(C(=O)CCc1ccc(cc1)C)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C29H36FN3O2/c1-22-5-7-23(8-6-22)9-10-27(34)32-13-11-29(12-14-32)20-26(29)28(35)33-17-15-31(16-18-33)21-24-3-2-4-25(30)19-24/h2-8,19,26H,9-18,20-21H2,1H3
• InChIKey: KHUDIRJSYTXMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-3-(4-methylphenyl)propan-1-one
• IUPAC传统名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-3-(4-methylphenyl)propan-1-one
• 别名: 1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-[3-(4-methylphenyl)propanoyl]-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9270053
• LogD (pH = 7.4): 3.7298055
• Log P: 3.7605488
• 摩尔折射率: 136.7215 cm^3
• 极化性: 52.55585 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6