(1S,4S)-2-(3-chlorophenyl)-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 612042
• 分子式: C20H18ClN5O2
• 平均质量: 395.84222
• 单一同位素质量: 395.11490252
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(Cl)ccc1)C(=O)c1cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H18ClN5O2/c1-24-7-3-6-17(24)15-10-16(23-22-15)19(27)25-11-14-9-18(25)20(28)26(14)13-5-2-4-12(21)8-13/h2-8,10,14,18H,9,11H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: NNWRRDPQIQLFPW-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chlorophenyl)-5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chlorophenyl)-5-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chlorophenyl)-5-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 9.333512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.121017
• LogD (pH = 7.4): 2.116181
• Log P: 2.1210895
• 摩尔折射率: 105.4174 cm^3
• 极化性: 40.80915 Å^3
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.67
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3