(1S,4S)-2-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 330542
• 分子式: C14H12ClFN2OS
• 平均质量: 310.7742832
• 单一同位素质量: 310.03428991
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1[C@H]2C[C@H](NC2)C1
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C14H12ClFN2OS/c15-12-11-9(16)2-1-3-10(11)20-13(12)14(19)18-6-7-4-8(18)5-17-7/h1-3,7-8,17H,4-6H2/t7-,8-/m0/s1
• InChIKey: NFDRGOCLSLHBKF-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.69431186
• LogD (pH = 7.4): 0.27687916
• Log P: 2.4984896
• 摩尔折射率: 76.0674 cm^3
• 极化性: 30.241348 Å^3
• 极化表面积: 32.34 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: 2.86
• LOG S: -3.91
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1