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

• ChemBase编号: 552841
• 分子式: C22H21ClN4O2
• 平均质量: 408.88074
• 单一同位素质量: 408.13530361
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(Cc1n(c3ncccc3)ccc1)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@H]2C[C@@H](C1=O)N(C2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H21ClN4O2/c1-29-20-8-7-15(11-18(20)23)27-17-12-19(22(27)28)25(14-17)13-16-5-4-10-26(16)21-6-2-3-9-24-21/h2-11,17,19H,12-14H2,1H3/t17-,19-/m0/s1
• InChIKey: QCKMAUAJPDHGJO-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-{[1-(pyridin-2-yl)-1H-pyrrol-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-(pyridin-2-yl)pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.394157
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7019005
• LogD (pH = 7.4): 3.3641107
• Log P: 3.3843052
• 摩尔折射率: 121.4759 cm^3
• 极化性: 43.053947 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -3.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4