(2S,4R)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(furan-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 693517
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)[C@H]1NC[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1ccco1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H23N5O4/c1-11-8-12(2)23(18(26)21-11)6-5-19-16(24)14-9-13(10-20-14)22-17(25)15-4-3-7-27-15/h3-4,7-8,13-14,20H,5-6,9-10H2,1-2H3,(H,19,24)(H,22,25)/t13-,14+/m1/s1
• InChIKey: UAHRNCFJXNBOLW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-4-(furan-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-4-(furan-2-amido)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-4-(2-furoylamino)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.043065
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.366975
• LogD (pH = 7.4): -2.8821123
• Log P: -1.3378272
• 摩尔折射率: 98.5659 cm^3
• 极化性: 37.04048 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: -0.58
• LOG S: -2.73
• 极化表面积: 118.26 Å^2
• 可自由旋转的化学键: 6