methyl 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 600405
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: C12(C(CC(=O)N1OCCC)C(=O)OC)CCN(Cc1nc3c(n1C)cccc3)CC2
• Canonical SMILES: CCCON1C(=O)CC(C21CCN(CC2)Cc1nc2c(n1C)cccc2)C(=O)OC
• InChI: InChI=1S/C22H30N4O4/c1-4-13-30-26-20(27)14-16(21(28)29-3)22(26)9-11-25(12-10-22)15-19-23-17-7-5-6-8-18(17)24(19)2/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: HYSIKTBWYBPQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2-oxo-1-propoxy-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86861
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18401024
• LogD (pH = 7.4): 1.2671233
• Log P: 1.4571947
• 摩尔折射率: 111.7199 cm^3
• 极化性: 44.9233 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.54
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7