(3aS,7aR)-2-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 593117
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: [C@]12(CN(C(=O)CN(Cc3ccc(F)cc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN(CC(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3/c1-21-8-7-15-10-23(13-19(15,12-21)18(25)26)17(24)11-22(2)9-14-3-5-16(20)6-4-14/h3-6,15H,7-13H2,1-2H3,(H,25,26)/t15-,19-/m0/s1
• InChIKey: GSCYEBMHFSWYMT-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[N-(4-fluorobenzyl)-N-methylglycyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3133485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4600348
• LogD (pH = 7.4): -2.0598004
• Log P: -1.9588138
• 摩尔折射率: 96.8867 cm^3
• 极化性: 37.27991 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.58
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5