N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 840975
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)c2ncc(nc2)C)C1)C1CC1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-11-7-18-14(8-17-11)16(21)19-15-10-20(5-6-24(2,22)23)9-13(15)12-3-4-12/h7-8,12-13,15H,3-6,9-10H2,1-2H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: JOYGQBITWPYGJO-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9606695
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5738447
• LogD (pH = 7.4): -1.5357692
• Log P: -1.4768379
• 摩尔折射率: 90.3557 cm^3
• 极化性: 35.85827 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.93
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6