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

• ChemBase编号: 478943
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=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)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-11(2)14-9-23(10-15(14)20-19(26)21(5)6)18(25)16-12(3)8-13(4)22(7)17(16)24/h8,11,14-15H,9-10H2,1-7H3,(H,20,26)/t14-,15+/m0/s1
• InChIKey: LIERWWWFPPJKEG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20840615
• LogD (pH = 7.4): 0.20840712
• Log P: 0.20840713
• 摩尔折射率: 102.7293 cm^3
• 极化性: 38.56765 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.79
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 3