(1S,5R)-3-(6-ethyl-2-methylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 365930
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C21H25N3O2/c1-3-14-7-8-19-17(10-14)18(9-13(2)22-19)21(26)24-11-15-5-4-6-16(12-24)23-20(15)25/h7-10,15-16H,3-6,11-12H2,1-2H3,(H,23,25)/t15-,16+/m1/s1
• InChIKey: XDAYDSMHOXWJEG-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-ethyl-2-methylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-(6-ethyl-2-methylquinoline-4-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.15456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4918659
• LogD (pH = 7.4): 2.4967527
• Log P: 2.4968154
• 摩尔折射率: 100.3338 cm^3
• 极化性: 39.631023 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2