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

• ChemBase编号: 320207
• 分子式: C20H25ClN2O2
• 平均质量: 360.8777
• 单一同位素质量: 360.16045573
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C20H25ClN2O2/c1-13(2)8-9-23-17-7-6-16(20(23)25)11-22(12-17)19(24)15-5-4-14(3)18(21)10-15/h4-5,8,10,16-17H,6-7,9,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: UZVWYDGPDNJXNZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chloro-4-methylbenzoyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chloro-4-methylbenzoyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chloro-4-methylbenzoyl)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5076196
• LogD (pH = 7.4): 3.50762
• Log P: 3.50762
• 摩尔折射率: 101.4387 cm^3
• 极化性: 38.404957 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.69
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3