N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 562102
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N[C@@H]1[C@H](CN(C(=O)N(CC)CC)C1)C1CC1
• Canonical SMILES: CCN(C(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cn(C)c(=O)[nH]c1=O)CC
• InChI: InChI=1S/C18H27N5O4/c1-4-22(5-2)18(27)23-9-12(11-6-7-11)14(10-23)19-15(24)13-8-21(3)17(26)20-16(13)25/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,19,24)(H,20,25,26)/t12-,14+/m1/s1
• InChIKey: OMQWXWPSWQLYGS-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(diethylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8594333
• LogD (pH = 7.4): -0.8705106
• Log P: -0.85928977
• 摩尔折射率: 98.2472 cm^3
• 极化性: 37.53579 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.94
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 5