3,3-dimethyl-1-[(3S,4R)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 617251
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H24N4O3/c1-10(2)12-8-20(9-13(12)18-16(23)19(3)4)15(22)11-5-6-14(21)17-7-11/h5-7,10,12-13H,8-9H2,1-4H3,(H,17,21)(H,18,23)/t12-,13+/m0/s1
• InChIKey: RVCSDSIOIOLVEV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

Provided by Chembridge

• Log P: -0.42
• LOG S: -2.49
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 87.6564 cm^3
• 极化性: 33.063778 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.5871315
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.61289644
• LogD (pH = 7.4): -0.61314213
• Log P: -0.61289215