N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 519234
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)N[C@@H]1[C@H](CN(C(=O)c2occc2)C1)C1CC1)C
• Canonical SMILES: O=C(c1ccco1)N1C[C@@H]([C@H](C1)NC(=O)c1cc(=O)n(c(=O)n1C)C)C1CC1
• InChI: InChI=1S/C19H22N4O5/c1-21-14(8-16(24)22(2)19(21)27)17(25)20-13-10-23(9-12(13)11-5-6-11)18(26)15-4-3-7-28-15/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,20,25)/t12-,13+/m1/s1
• InChIKey: CLBXMMZSECBRAL-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(furan-2-carbonyl)pyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-furoyl)pyrrolidin-3-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.453935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.508232
• LogD (pH = 7.4): -0.50823176
• Log P: -0.5082317
• 摩尔折射率: 99.469 cm^3
• 极化性: 37.16839 Å^3
• 极化表面积: 103.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 106.55 Å^2
• 可自由旋转的化学键: 4