(1R,5R)-3-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 483944
• 分子式: C17H16ClFN2O2S
• 平均质量: 366.8375432
• 单一同位素质量: 366.06050466
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: O=C1N[C@@H]2CCC[C@@H]1CN(C2)C(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C17H16ClFN2O2S/c18-14-13-11(19)5-2-6-12(13)24-15(14)17(23)21-7-9-3-1-4-10(8-21)20-16(9)22/h2,5-6,9-10H,1,3-4,7-8H2,(H,20,22)/t9-,10-/m1/s1
• InChIKey: DEGNHLFRWHTBJB-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 12.724064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0050113
• LogD (pH = 7.4): 3.0050097
• Log P: 3.0050113
• 摩尔折射率: 90.3242 cm^3
• 极化性: 35.481144 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: 2.8
• LOG S: -4.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1