(1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 570573
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1sc(cc1)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H22N2O2S/c1-12-4-7-18(23-3)16(8-12)21-14-9-17(19(21)22)20(10-14)11-15-6-5-13(2)24-15/h4-8,14,17H,9-11H2,1-3H3/t14-,17-/m0/s1
• InChIKey: YRVYEEWBGRBKOV-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-methylphenyl)-5-[(5-methylthiophen-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-methoxy-5-methylphenyl)-5-[(5-methyl-2-thienyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.345013
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4910178
• LogD (pH = 7.4): 3.5343392
• Log P: 3.5941193
• 摩尔折射率: 95.872 cm^3
• 极化性: 36.930923 Å^3
• 极化表面积: 32.78 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: 4.39
• LOG S: -3.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3