methyl 1-methoxy-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 728609
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)C(=O)OC
• InChI: InChI=1S/C22H31N3O4/c1-23-10-4-5-17-13-16(6-7-19(17)23)15-24-11-8-22(9-12-24)18(21(27)28-2)14-20(26)25(22)29-3/h6-7,13,18H,4-5,8-12,14-15H2,1-3H3
• InChIKey: YVZLLIKTMYDYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methoxy-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-methoxy-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-methoxy-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.876966
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3431659
• LogD (pH = 7.4): 0.42363384
• Log P: 1.5872647
• 摩尔折射率: 111.6523 cm^3
• 极化性: 42.87449 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.54
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5