(1S,5R)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 834564
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(c(cn3)C)OC)C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H31N3O2/c1-14(2)8-9-24-18-7-6-17(21(24)25)11-23(12-18)13-19-16(4)20(26-5)15(3)10-22-19/h8,10,17-18H,6-7,9,11-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: QPZGFJQVKUOQSG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-6-(3-methylbut-2-en-1-yl)-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): 1.2119277
• LogD (pH = 7.4): 2.5654645
• Log P: 2.7665293
• 摩尔折射率: 105.1301 cm^3
• 极化性: 40.450634 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5