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

• ChemBase编号: 626429
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccccn1
• InChI: InChI=1S/C24H28N6O2/c1-3-30-23(32)29(16-18-8-6-7-13-25-18)22(31)24(30)11-14-28(15-12-24)17-21-26-19-9-4-5-10-20(19)27(21)2/h4-10,13H,3,11-12,14-17H2,1-2H3
• InChIKey: ZCNCZFQAOWQVFD-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-(pyridin-2-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-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4554883
• LogD (pH = 7.4): 1.1763289
• Log P: 1.5047393
• 摩尔折射率: 120.7593 cm^3
• 极化性: 47.83883 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.67
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4