1-[(3S,4R)-1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 850341
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N5O4/c1-11(2)12-9-22(10-13(12)18-16(25)20(3)4)15(24)6-8-21-7-5-14(23)19-17(21)26/h5,7,11-13H,6,8-10H2,1-4H3,(H,18,25)(H,19,23,26)/t12-,13+/m0/s1
• InChIKey: QNEUBSZWSBJGPX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98145056
• LogD (pH = 7.4): -0.9832881
• Log P: -0.9814268
• 摩尔折射率: 95.2619 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.89
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 5