(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 664598
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: N1(C(=O)[C@H]2N(Cc3nc4c(n3C)cccc4)C[C@@H]1C2)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1nc2c(n1C)cccc2)Cl
• InChI: InChI=1S/C21H21ClN4O2/c1-24-16-6-4-3-5-15(16)23-20(24)12-25-11-14-10-18(25)21(27)26(14)17-9-13(22)7-8-19(17)28-2/h3-9,14,18H,10-12H2,1-2H3/t14-,18-/m0/s1
• InChIKey: BSWGOLDLCUCSQX-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(5-chloro-2-methoxyphenyl)-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.33962
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.529206
• LogD (pH = 7.4): 2.706313
• Log P: 2.7091012
• 摩尔折射率: 106.8236 cm^3
• 极化性: 42.687073 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.97
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3