N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 675267
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ncnc2)C)C1)C(=O)CCOCC
• Canonical SMILES: CCOCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1cncnc1C
• InChI: InChI=1S/C18H27N5O4/c1-4-20-18(26)15-8-13(10-23(15)16(24)6-7-27-5-2)22-17(25)14-9-19-11-21-12(14)3/h9,11,13,15H,4-8,10H2,1-3H3,(H,20,26)(H,22,25)/t13-,15-/m0/s1
• InChIKey: ODRKOHMOOMALPM-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(3-ethoxypropanoyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
• 别名: N-{(3S,5S)-1-(3-ethoxypropanoyl)-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-4-methylpyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.326662
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.66768
• LogD (pH = 7.4): -1.6676579
• Log P: -1.6676571
• 摩尔折射率: 99.3446 cm^3
• 极化性: 37.72013 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.37
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 8