(1S,5R)-6-methyl-3-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 332824
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(=O)N([C@H]2CN(CC(=O)N3c4c(cc(cc4)C)CCC3)C[C@@H]1CC2)C
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H27N3O2/c1-14-5-8-18-15(10-14)4-3-9-23(18)19(24)13-22-11-16-6-7-17(12-22)21(2)20(16)25/h5,8,10,16-17H,3-4,6-7,9,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: YDAKSQCOJQLMPT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[2-(6-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.547066
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33072963
• LogD (pH = 7.4): 1.3311416
• Log P: 1.722069
• 摩尔折射率: 97.9624 cm^3
• 极化性: 37.774292 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.03
• LOG S: -4.28
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2