1-benzyl-3-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 512096
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N(c2ccccc2)C)cc1)Cc1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)C
• InChI: InChI=1S/C29H32N4O2/c1-30(25-11-7-4-8-12-25)26-15-13-24(14-16-26)21-32-19-17-29(18-20-32)27(34)31(2)28(35)33(29)22-23-9-5-3-6-10-23/h3-16H,17-22H2,1-2H3
• InChIKey: QRIRRZRPBDVLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-({4-[methyl(phenyl)amino]phenyl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-methyl-8-{4-[methyl(phenyl)amino]benzyl}-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): 1.3016273
• LogD (pH = 7.4): 2.9897387
• Log P: 4.364633
• 摩尔折射率: 138.9385 cm^3
• 极化性: 53.405308 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.75
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6