1-benzyl-3-methyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 326816
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)Cc1ccccc1)C
• Canonical SMILES: Cn1c(CN2CCC3(CC2)N(Cc2ccccc2)C(=O)N(C3=O)C)nc2c1cccc2
• InChI: InChI=1S/C24H27N5O2/c1-26-20-11-7-6-10-19(20)25-21(26)17-28-14-12-24(13-15-28)22(30)27(2)23(31)29(24)16-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3
• InChIKey: NJUNIIYDYZIUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-methyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-methyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): 0.32678953
• LogD (pH = 7.4): 1.9480484
• Log P: 2.2841318
• 摩尔折射率: 118.6898 cm^3
• 极化性: 46.90095 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.65
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4