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

• ChemBase编号: 651735
• 分子式: C20H19ClN2O3S
• 平均质量: 402.89446
• 单一同位素质量: 402.08049116
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)/C=C/c1sccc1)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C20H19ClN2O3S/c1-12-8-16(18(26-2)10-15(12)21)23-13-9-17(20(23)25)22(11-13)19(24)6-5-14-4-3-7-27-14/h3-8,10,13,17H,9,11H2,1-2H3/b6-5+/t13-,17-/m0/s1
• InChIKey: OEKBFPDJBPKXGB-WGIDWCPNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(4-chloro-2-methoxy-5-methylphenyl)-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-(4-chloro-2-methoxy-5-methylphenyl)-5-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-chloro-2-methoxy-5-methylphenyl)-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: 14.1092415
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4141562
• LogD (pH = 7.4): 3.4141564
• Log P: 3.4141564
• 摩尔折射率: 105.6953 cm^3
• 极化性: 40.287624 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: 4.69
• LOG S: -5.31
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3