methyl 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 684357
• 分子式: C24H34N2O7
• 平均质量: 462.53596
• 单一同位素质量: 462.23660144
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cc(OC)c2c(c1)OCO2)OCCC(C)C
• InChI: InChI=1S/C24H34N2O7/c1-16(2)5-10-33-26-21(27)13-18(23(28)30-4)24(26)6-8-25(9-7-24)14-17-11-19(29-3)22-20(12-17)31-15-32-22/h11-12,16,18H,5-10,13-15H2,1-4H3
• InChIKey: NFRXEOBLXNZEPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(3-methylbutoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(7-methoxy-1,3-benzodioxol-5-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.084692866
• LogD (pH = 7.4): 1.6128943
• Log P: 2.071244
• 摩尔折射率: 119.9654 cm^3
• 极化性: 47.575314 Å^3
• 极化表面积: 86.77 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: 8
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.25
• 极化表面积: 86.77 Å^2
• 可自由旋转的化学键: 9