N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 356230
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(nc2)C)C1)CC=C
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H23N5O2/c1-4-6-21-10-12(7-14(21)16(23)17-5-2)20-15(22)13-9-18-11(3)8-19-13/h4,8-9,12,14H,1,5-7,10H2,2-3H3,(H,17,23)(H,20,22)/t12-,14-/m0/s1
• InChIKey: IIUDJOPXTRTXBR-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(prop-2-en-1-yl)pyrrolidin-3-yl]-5-methylpyrazine-2-carboxamide
• 别名: N-{(3S,5S)-1-allyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-5-methylpyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.917341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4208401
• LogD (pH = 7.4): -0.7311329
• Log P: -0.708985
• 摩尔折射率: 86.9846 cm^3
• 极化性: 33.344395 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.64
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6