3,3-dimethyl-1-[(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 731595
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H27N5O4/c1-10(2)12-7-21(8-13(12)18-16(25)20(4)5)14(23)9-22-6-11(3)15(24)19-17(22)26/h6,10,12-13H,7-9H2,1-5H3,(H,18,25)(H,19,24,26)/t12-,13+/m0/s1
• InChIKey: GSYNJMZEMQUIPP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 10.001401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82290274
• LogD (pH = 7.4): -0.8239627
• Log P: -0.82288903
• 摩尔折射率: 94.9196 cm^3
• 极化性: 36.419502 Å^3
• 极化表面积: 102.06 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.4
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 4