2-cyclopentyl-2-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one

• ChemBase编号: 550330
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: C1(C2(C1)CCN(C(=O)C(c1ccccc1)C1CCCC1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C30H38N4O2/c35-28(34-20-18-32(19-21-34)26-12-6-7-15-31-26)25-22-30(25)13-16-33(17-14-30)29(36)27(24-10-4-5-11-24)23-8-2-1-3-9-23/h1-3,6-9,12,15,24-25,27H,4-5,10-11,13-14,16-22H2
• InChIKey: LJIJPLCGNNPRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-cyclopentyl-2-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
• 别名: 6-[cyclopentyl(phenyl)acetyl]-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0362344
• LogD (pH = 7.4): 3.8613381
• Log P: 3.9032745
• 摩尔折射率: 142.0293 cm^3
• 极化性: 54.655006 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 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: -5.82
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5