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

• ChemBase编号: 837728
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H31N5O2/c1-3-34-28(36)33(19-22-11-8-10-21-9-4-5-12-23(21)22)27(35)29(34)15-17-32(18-16-29)20-26-30-24-13-6-7-14-25(24)31(26)2/h4-14H,3,15-20H2,1-2H3
• InChIKey: YJMUDLLWYWMUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(1-naphthylmethyl)-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): 1.6872733
• LogD (pH = 7.4): 3.3022258
• Log P: 3.6304166
• 摩尔折射率: 139.8886 cm^3
• 极化性: 56.28863 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.14
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4