(1S,4S)-5-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 786990
• 分子式: C22H21ClN4OS
• 平均质量: 424.94634
• 单一同位素质量: 424.11245999
• SMILES: N1(C(=O)[C@H]2N(Cc3n(c4ncc(cc4)Cl)ccc3)C[C@@H]1C2)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C22H21ClN4OS/c1-29-20-7-3-2-6-18(20)27-17-11-19(22(27)28)25(14-17)13-16-5-4-10-26(16)21-9-8-15(23)12-24-21/h2-10,12,17,19H,11,13-14H2,1H3/t17-,19-/m0/s1
• InChIKey: NVRYFSJFKOQITF-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-5-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-5-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-2-[2-(methylsulfanyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-5-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-2-[2-(methylthio)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.36938
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7347608
• LogD (pH = 7.4): 4.1608567
• Log P: 4.1701937
• 摩尔折射率: 127.7716 cm^3
• 极化性: 45.40124 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -3.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4