6-{[4-(2-methylphenyl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 467680
• 分子式: C30H35N3O
• 平均质量: 453.6184
• 单一同位素质量: 453.27801276
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(Cc1ccc(c3c(C)cccc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)c1ccccc1C)NCCCc1ccncc1
• InChI: InChI=1S/C30H35N3O/c1-23-5-2-3-7-27(23)26-10-8-25(9-11-26)22-33-19-14-30(15-20-33)21-28(30)29(34)32-16-4-6-24-12-17-31-18-13-24/h2-3,5,7-13,17-18,28H,4,6,14-16,19-22H2,1H3,(H,32,34)
• InChIKey: VJHBRZKQUUZZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(2-methylphenyl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[4-(2-methylphenyl)phenyl]methyl}-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2'-methyl-4-biphenylyl)methyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.613457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6081924
• LogD (pH = 7.4): 3.314042
• Log P: 4.9285045
• 摩尔折射率: 138.9121 cm^3
• 极化性: 55.207603 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.07
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8