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

• ChemBase编号: 356526
• 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)CCCc1ccccc1)CC2)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C29H36FN3O2/c30-25-10-4-9-24(20-25)22-31-16-18-33(19-17-31)28(35)26-21-29(26)12-14-32(15-13-29)27(34)11-5-8-23-6-2-1-3-7-23/h1-4,6-7,9-10,20,26H,5,8,11-19,21-22H2
• InChIKey: XRBYQARTMGBSAM-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)-4-phenylbutan-1-one
• IUPAC传统名: 1-(1-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-4-phenylbutan-1-one
• 别名: 1-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-6-(4-phenylbutanoyl)-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): 2.8581524
• LogD (pH = 7.4): 3.6609528
• Log P: 3.6916962
• 摩尔折射率: 136.2813 cm^3
• 极化性: 52.63312 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7