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

• ChemBase编号: 332613
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(Cc1nc3c(n1C)cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2c(n1C)cccc2)OCCC(C)C
• InChI: InChI=1S/C24H34N4O4/c1-17(2)9-14-32-28-22(29)15-18(23(30)31-4)24(28)10-12-27(13-11-24)16-21-25-19-7-5-6-8-20(19)26(21)3/h5-8,17-18H,9-16H2,1-4H3
• InChIKey: LXBKVTTYURDYKR-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]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86857
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5475775
• LogD (pH = 7.4): 1.9987111
• Log P: 2.1887825
• 摩尔折射率: 120.8695 cm^3
• 极化性: 48.603355 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.59
• LOG S: -5.49
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8