(1S,5R)-6-(2-methoxyethyl)-3-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 570833
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C20H27N3O3/c1-26-9-8-23-17-7-6-15(20(23)25)12-22(13-17)19(24)16-10-14-4-2-3-5-18(14)21-11-16/h10-11,15,17H,2-9,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: LYWGAANXASPRPS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0476989
• LogD (pH = 7.4): 1.0898632
• Log P: 1.0904303
• 摩尔折射率: 98.4195 cm^3
• 极化性: 37.630665 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.68
• LOG S: -2.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4