N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 343670
• 分子式: C19H23ClFN3O2
• 平均质量: 379.8562232
• 单一同位素质量: 379.14628289
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H23ClFN3O2/c20-16-2-1-3-17(21)15(16)10-24(14-6-7-14)19(26)11-23-9-13-5-4-12(22-13)8-18(23)25/h1-3,12-14,22H,4-11H2/t12-,13+/m1/s1
• InChIKey: WLISBJBWPWQZLK-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.39397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.638123
• LogD (pH = 7.4): -0.8174906
• Log P: 1.5715108
• 摩尔折射率: 96.5506 cm^3
• 极化性: 37.62855 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5