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

• ChemBase编号: 623833
• 分子式: C21H21ClN4O2
• 平均质量: 396.87004
• 单一同位素质量: 396.13530361
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(Cc1nc3c(n1C)cccc3)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21ClN4O2/c1-24-17-6-4-3-5-16(17)23-20(24)12-25-11-14-10-18(25)21(27)26(14)13-7-8-19(28-2)15(22)9-13/h3-9,14,18H,10-12H2,1-2H3/t14-,18-/m0/s1
• InChIKey: KYXDGSLZXGONHG-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-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-(3-chloro-4-methoxyphenyl)-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-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: 17.39241
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.476421
• LogD (pH = 7.4): 2.7052672
• Log P: 2.7091012
• 摩尔折射率: 106.8236 cm^3
• 极化性: 42.711872 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: 4.13
• LOG S: -3.09
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3