2-methoxy-N-({8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 366884
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c12N(CCCc1cc(CN1CCC3(OC(CNC(=O)COC)CC3)CC1)cc2)C
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C23H35N3O3/c1-25-11-3-4-19-14-18(5-6-21(19)25)16-26-12-9-23(10-13-26)8-7-20(29-23)15-24-22(27)17-28-2/h5-6,14,20H,3-4,7-13,15-17H2,1-2H3,(H,24,27)
• InChIKey: KHBOHEYDVLBHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2579794
• LogD (pH = 7.4): 0.5691287
• Log P: 1.7054042
• 摩尔折射率: 116.3632 cm^3
• 极化性: 44.62647 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.99
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5