(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 315963
• 分子式: C19H17ClN2O3S
• 平均质量: 388.86788
• 单一同位素质量: 388.06484109
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)C(=O)/C=C/c1sccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C19H17ClN2O3S/c1-25-17-6-4-12(9-15(17)20)22-13-10-16(19(22)24)21(11-13)18(23)7-5-14-3-2-8-26-14/h2-9,13,16H,10-11H2,1H3/b7-5+/t13-,16-/m0/s1
• InChIKey: RORSCRHKUBQDSJ-JAGRNKBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-[(2E)-3-(2-thienyl)-2-propenoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 14.158432
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9007347
• LogD (pH = 7.4): 2.900735
• Log P: 2.9007351
• 摩尔折射率: 100.6541 cm^3
• 极化性: 38.549324 Å^3
• 极化表面积: 49.85 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: 4.03
• LOG S: -4.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3