N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 445675
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N[C@H]1C[C@H](N(Cc2cocc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H23N5O4/c1-3-19-18(26)15-6-13(9-23(15)8-12-4-5-27-10-12)22-17(25)14-7-20-11(2)21-16(14)24/h4-5,7,10,13,15H,3,6,8-9H2,1-2H3,(H,19,26)(H,22,25)(H,20,21,24)/t13-,15-/m0/s1
• InChIKey: FXDVWNLYWQYILW-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-furylmethyl)pyrrolidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.012643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.1080973
• LogD (pH = 7.4): -1.2555834
• Log P: -1.2100614
• 摩尔折射率: 97.152 cm^3
• 极化性: 37.23754 Å^3
• 极化表面积: 116.04 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: 3
• Log P: -1.87
• LOG S: -1.64
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 6