(1S,5R)-3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 409323
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3O3/c1-11-16(17(21-26-11)14-5-3-4-6-15(14)20)19(25)23-9-12-7-8-13(10-23)22(2)18(12)24/h3-6,12-13H,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: KCDACYUXCCDPEV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2301345
• LogD (pH = 7.4): 2.230135
• Log P: 2.230135
• 摩尔折射率: 98.6352 cm^3
• 极化性: 38.259808 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2