(3S,4S)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 620643
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@@H]([C@H](C1)O)N(Cc1nccnc1)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)Nc1ccccc1C)Cc1cnccn1
• InChI: InChI=1S/C18H23N5O2/c1-13-5-3-4-6-15(13)21-18(25)23-11-16(17(24)12-23)22(2)10-14-9-19-7-8-20-14/h3-9,16-17,24H,10-12H2,1-2H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: DZWICQMAIHPFJO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3-hydroxy-4-[methyl(pyrazin-2-ylmethyl)amino]-N-(2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3-hydroxy-N-(2-methylphenyl)-4-[methyl(2-pyrazinylmethyl)amino]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.480566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22733478
• LogD (pH = 7.4): 0.4631373
• Log P: 0.48533604
• 摩尔折射率: 95.8917 cm^3
• 极化性: 36.538963 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.23
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4