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

• ChemBase编号: 696606
• 分子式: C17H21ClN2O2S
• 平均质量: 352.87884
• 单一同位素质量: 352.1012266
• SMILES: N1(C(=O)c2sc(cc2)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(s1)Cl)C
• InChI: InChI=1S/C17H21ClN2O2S/c1-11(2)7-8-20-13-4-3-12(16(20)21)9-19(10-13)17(22)14-5-6-15(18)23-14/h5-7,12-13H,3-4,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: CDKCULAFVRAJEG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-chlorothiophene-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chlorothiophene-2-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-2-thienyl)carbonyl]-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0730758
• LogD (pH = 7.4): 3.073076
• Log P: 3.073076
• 摩尔折射率: 92.4473 cm^3
• 极化性: 35.42109 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: 3.25
• LOG S: -4.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3