(1S,5R)-3-[(6-ethoxyquinolin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 568190
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1nc2c(cc(cc2)OCC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C20H25N3O2/c1-2-25-18-8-9-19-14(10-18)6-7-17(21-19)13-23-11-15-4-3-5-16(12-23)22-20(15)24/h6-10,15-16H,2-5,11-13H2,1H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: MRMLGMLWFSNRTL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(6-ethoxyquinolin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(6-ethoxyquinolin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(6-ethoxyquinolin-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.226908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09947279
• LogD (pH = 7.4): 1.660052
• Log P: 2.331468
• 摩尔折射率: 96.4606 cm^3
• 极化性: 39.160797 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4