6-[3-(3-methylphenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 463918
• 分子式: C29H31N3O2
• 平均质量: 453.57534
• 单一同位素质量: 453.24162725
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1cc(c3cc(ccc3)C)ccc1)CC2
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C(=O)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C29H31N3O2/c1-21-6-4-7-22(18-21)23-8-5-9-24(19-23)28(34)32-16-12-29(13-17-32)20-26(29)27(33)31-15-11-25-10-2-3-14-30-25/h2-10,14,18-19,26H,11-13,15-17,20H2,1H3,(H,31,33)
• InChIKey: YCKCYPZSCHAOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methylphenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(3-methylphenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3'-methyl-3-biphenylyl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.374577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8263571
• LogD (pH = 7.4): 3.8697698
• Log P: 3.8703547
• 摩尔折射率: 134.0624 cm^3
• 极化性: 52.763283 Å^3
• 极化表面积: 62.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -7.34
• 极化表面积: 62.3 Å^2