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

• ChemBase编号: 370033
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: C12(C(C1)C(=O)NCCCn1cncc1)CCN(Cc1ccc(c3c(C)cccc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)c1ccccc1C)NCCCn1cncc1
• InChI: InChI=1S/C28H34N4O/c1-22-5-2-3-6-25(22)24-9-7-23(8-10-24)20-31-16-11-28(12-17-31)19-26(28)27(33)30-13-4-15-32-18-14-29-21-32/h2-3,5-10,14,18,21,26H,4,11-13,15-17,19-20H2,1H3,(H,30,33)
• InChIKey: MVKZWYOVAKQKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.65909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08108743
• LogD (pH = 7.4): 1.9739763
• Log P: 3.6553605
• 摩尔折射率: 133.9063 cm^3
• 极化性: 52.88038 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8