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

• ChemBase编号: 491984
• 分子式: C30H32N4O4
• 平均质量: 512.59948
• 单一同位素质量: 512.24235552
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc3c(cc1)cccc3)CCN(Cc1nc3c(n1C)cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nc2c(n1C)cccc2)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H32N4O4/c1-32-26-10-6-5-9-25(26)31-27(32)19-33-15-13-30(14-16-33)24(29(36)37-2)18-28(35)34(30)38-20-21-11-12-22-7-3-4-8-23(22)17-21/h3-12,17,24H,13-16,18-20H2,1-2H3
• InChIKey: ZIECTTRXFLKEQF-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-(naphthalen-2-ylmethoxy)-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-(naphthalen-2-ylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-1-(2-naphthylmethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857113
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6506095
• LogD (pH = 7.4): 3.101743
• Log P: 3.2918143
• 摩尔折射率: 143.5101 cm^3
• 极化性: 58.343933 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -8.03
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7