(1S,5R)-3-[2-(2,4-dichlorophenoxy)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 452937
• 分子式: C16H18Cl2N2O3
• 平均质量: 357.23172
• 单一同位素质量: 356.06944781
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)Cl)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H18Cl2N2O3/c17-11-4-5-14(13(18)6-11)23-9-15(21)20-7-10-2-1-3-12(8-20)19-16(10)22/h4-6,10,12H,1-3,7-9H2,(H,19,22)/t10-,12+/m1/s1
• InChIKey: XEFWUITUMZLPIC-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2,4-dichlorophenoxy)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[2-(2,4-dichlorophenoxy)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(2,4-dichlorophenoxy)acetyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.158664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.120619
• LogD (pH = 7.4): 2.1206183
• Log P: 2.120619
• 摩尔折射率: 87.08 cm^3
• 极化性: 34.243816 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.12
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3