6-[3-(3-methylphenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane

• ChemBase编号: 524859
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: C1(C2(C1)CCN(C(=O)c1cc(c3cc(ccc3)C)ccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C31H34N4O2/c1-23-6-4-7-24(20-23)25-8-5-9-26(21-25)29(36)34-14-11-31(12-15-34)22-27(31)30(37)35-18-16-33(17-19-35)28-10-2-3-13-32-28/h2-10,13,20-21,27H,11-12,14-19,22H2,1H3
• InChIKey: SGKKOGCRJFBIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methylphenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 6-[3-(3-methylphenyl)benzoyl]-1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octane
• 别名: 6-[(3'-methyl-3-biphenylyl)carbonyl]-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): 3.5167308
• LogD (pH = 7.4): 4.341834
• Log P: 4.3837705
• 摩尔折射率: 147.0314 cm^3
• 极化性: 56.845963 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -7.19
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4