N-[(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 422484
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2nc(cnc2C)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1nc(C)cnc1C
• InChI: InChI=1S/C19H24N4O2/c1-12-9-20-13(2)19(21-12)23-10-17(18(11-23)22-14(3)24)15-5-7-16(25-4)8-6-15/h5-9,17-18H,10-11H2,1-4H3,(H,22,24)/t17-,18+/m0/s1
• InChIKey: PPLHDZLGVFHOGM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3,6-dimethylpyrazin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3,6-dimethyl-2-pyrazinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.263185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9280953
• LogD (pH = 7.4): 0.92865646
• Log P: 0.9286636
• 摩尔折射率: 96.6041 cm^3
• 极化性: 36.847137 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4