3-(5,6-dimethyl-2,3-dihydro-1H-isoindol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

• ChemBase编号: 374351
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: N1(Cc2c(C1)cc(c(c2)C)C)c1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)N1Cc2c(C1)cc(c(c2)C)C
• InChI: InChI=1S/C22H26FN3O/c1-14-6-17-12-26(13-18(17)7-15(14)2)21-5-3-4-16(8-21)22(27)25-11-20-9-19(23)10-24-20/h3-8,19-20,24H,9-13H2,1-2H3,(H,25,27)/t19-,20-/m0/s1
• InChIKey: OYRAQKWIRNXZDT-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5,6-dimethyl-2,3-dihydro-1H-isoindol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• IUPAC传统名: 3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• 别名: 3-(5,6-dimethyl-1,3-dihydro-2H-isoindol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.075181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49939084
• LogD (pH = 7.4): 2.0191522
• Log P: 3.5027046
• 摩尔折射率: 107.2727 cm^3
• 极化性: 40.0524 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.59
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4