(1S,4S)-2-(2,5-dimethoxyphenyl)-5-[(2E)-3-(3-fluorophenyl)prop-2-enoyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 378971
• 分子式: C22H21FN2O4
• 平均质量: 396.4115432
• 单一同位素质量: 396.14853538
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)/C=C/c1cc(F)ccc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1[C@H]2C[C@@H](C1=O)N(C2)C(=O)/C=C/c1cccc(c1)F)OC
• InChI: InChI=1S/C22H21FN2O4/c1-28-17-7-8-20(29-2)18(12-17)25-16-11-19(22(25)27)24(13-16)21(26)9-6-14-4-3-5-15(23)10-14/h3-10,12,16,19H,11,13H2,1-2H3/b9-6+/t16-,19-/m0/s1
• InChIKey: OIPULGCPGBGUSD-GZWGRDOWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.104386
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3688393
• LogD (pH = 7.4): 2.3688395
• Log P: 2.3688397
• 摩尔折射率: 105.639 cm^3
• 极化性: 40.164566 Å^3
• 极化表面积: 59.08 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: 4.16
• LOG S: -4.23
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3