(1S,5R)-3-[2-chloro-5-(trifluoromethyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 318700
• 分子式: C16H16ClF3N2O2
• 平均质量: 360.7586496
• 单一同位素质量: 360.0852401
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2Cl)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)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H16ClF3N2O2/c1-21-11-4-2-9(14(21)23)7-22(8-11)15(24)12-6-10(16(18,19)20)3-5-13(12)17/h3,5-6,9,11H,2,4,7-8H2,1H3/t9-,11+/m0/s1
• InChIKey: VWPPZEKAYPJJSR-GXSJLCMTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-chloro-5-(trifluoromethyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-chloro-5-(trifluoromethyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-chloro-5-(trifluoromethyl)benzoyl]-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): 2.510801
• LogD (pH = 7.4): 2.510801
• Log P: 2.510801
• 摩尔折射率: 83.253 cm^3
• 极化性: 30.823774 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2