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

• ChemBase编号: 792864
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C30H34N4O2/c1-23-6-3-4-8-27(23)26-11-9-25(10-12-26)22-33-20-15-30(16-21-33)28(35)34(29(36)32(30)2)19-5-7-24-13-17-31-18-14-24/h3-4,6,8-14,17-18H,5,7,15-16,19-22H2,1-2H3
• InChIKey: LCZZJMDISFKCAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-{[4-(2-methylphenyl)phenyl]methyl}-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(2'-methyl-4-biphenylyl)methyl]-3-[3-(4-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): 1.0943806
• LogD (pH = 7.4): 2.8324988
• Log P: 4.3772354
• 摩尔折射率: 142.9321 cm^3
• 极化性: 56.35026 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -6.19
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7