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

• ChemBase编号: 640271
• 分子式: C27H34N6O3
• 平均质量: 490.59726
• 单一同位素质量: 490.26923898
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C27H34N6O3/c1-30-23-10-4-3-9-22(23)29-24(30)20-31-15-11-27(12-16-31)25(34)32(26(35)33(27)17-18-36-2)14-6-8-21-7-5-13-28-19-21/h3-5,7,9-10,13,19H,6,8,11-12,14-18,20H2,1-2H3
• InChIKey: BMQXZAZSJSLSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28288364
• LogD (pH = 7.4): 1.4231925
• Log P: 1.7527138
• 摩尔折射率: 136.9324 cm^3
• 极化性: 54.057144 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.58
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 8