(1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 533671
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2c(nccc2)cc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H21N3OS/c1-27-21-7-3-2-6-19(21)25-17-12-20(22(25)26)24(14-17)13-15-8-9-18-16(11-15)5-4-10-23-18/h2-11,17,20H,12-14H2,1H3/t17-,20-/m0/s1
• InChIKey: CUYWSZWKVPFHDL-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-[2-(methylsulfanyl)phenyl]-5-(quinolin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-[2-(methylthio)phenyl]-5-(6-quinolinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.370811
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6198783
• LogD (pH = 7.4): 3.4346404
• Log P: 3.465499
• 摩尔折射率: 109.1016 cm^3
• 极化性: 43.77998 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3