(1R,5R)-3-(3,5-dichloro-4-methylbenzoyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 605027
• 分子式: C16H18Cl2N2O2
• 平均质量: 341.23232
• 单一同位素质量: 340.07453319
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1C[C@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H18Cl2N2O2/c1-9-13(17)5-11(6-14(9)18)16(22)20-7-10-3-2-4-12(8-20)19-15(10)21/h5-6,10,12H,2-4,7-8H2,1H3,(H,19,21)/t10-,12-/m1/s1
• InChIKey: PJKAYZNCPOTLJQ-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3,5-dichloro-4-methylbenzoyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-(3,5-dichloro-4-methylbenzoyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-(3,5-dichloro-4-methylbenzoyl)-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 12.686424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.971311
• LogD (pH = 7.4): 2.9713094
• Log P: 2.9713113
• 摩尔折射率: 86.8296 cm^3
• 极化性: 33.228508 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1