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

• ChemBase编号: 764141
• 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)Cc1cc(c2c(C)cccc2)ccc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C30H34N4O2/c1-23-7-3-4-11-27(23)26-10-5-8-25(21-26)22-33-19-14-30(15-20-33)28(35)34(29(36)32(30)2)18-6-9-24-12-16-31-17-13-24/h3-5,7-8,10-13,16-17,21H,6,9,14-15,18-20,22H2,1-2H3
• InChIKey: XQYPQYDYZLAEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[3-(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-{[3-(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-3-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): 1.0443479
• LogD (pH = 7.4): 2.7379756
• Log P: 4.3772354
• 摩尔折射率: 142.9321 cm^3
• 极化性: 56.350513 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: -6.14
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7