1-ethyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 513049
• 分子式: C31H36N4O2
• 平均质量: 496.64314
• 单一同位素质量: 496.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)c1ccccc1C)CCCc1cccnc1
• InChI: InChI=1S/C31H36N4O2/c1-3-35-30(37)34(19-7-10-25-9-6-18-32-22-25)29(36)31(35)16-20-33(21-17-31)23-26-12-14-27(15-13-26)28-11-5-4-8-24(28)2/h4-6,8-9,11-15,18,22H,3,7,10,16-17,19-21,23H2,1-2H3
• InChIKey: ZPMKJOCFNOPJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(2'-methyl-4-biphenylyl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5047979
• LogD (pH = 7.4): 3.2407055
• Log P: 4.734043
• 摩尔折射率: 147.6807 cm^3
• 极化性: 58.196114 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 4.42
• LOG S: -6.4
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7