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

• ChemBase编号: 555284
• 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)Cc1cc(c2c(C)cccc2)ccc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)c1ccccc1C)CCCc1cccnc1
• InChI: InChI=1S/C31H36N4O2/c1-3-35-30(37)34(18-8-12-25-11-7-17-32-22-25)29(36)31(35)15-19-33(20-16-31)23-26-10-6-13-27(21-26)28-14-5-4-9-24(28)2/h4-7,9-11,13-14,17,21-22H,3,8,12,15-16,18-20,23H2,1-2H3
• InChIKey: ISBHTWRRNQLNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[3-(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-{[3-(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-3-biphenylyl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -6.41

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4469227
• LogD (pH = 7.4): 3.1371822
• Log P: 4.734043
• 摩尔折射率: 147.6807 cm^3
• 极化性: 58.196365 Å^3
• 极化表面积: 56.75 Å^2