(1S,5R)-3-[5-(2-chlorophenyl)furan-2-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 708362
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-21-13-7-6-12(18(21)23)10-22(11-13)19(24)17-9-8-16(25-17)14-4-2-3-5-15(14)20/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t12-,13+/m0/s1
• InChIKey: VGEGOPGUTJVRCW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-(2-chlorophenyl)furan-2-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-(2-chlorophenyl)furan-2-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-(2-chlorophenyl)-2-furoyl]-6-methyl-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): 2.2604258
• LogD (pH = 7.4): 2.2604258
• Log P: 2.2604258
• 摩尔折射率: 94.6839 cm^3
• 极化性: 37.358288 Å^3
• 极化表面积: 53.76 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: 2.51
• LOG S: -3.96
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2