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

• ChemBase编号: 664985
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)C
• InChI: InChI=1S/C20H32N4O3/c1-8-24-14(5)9-13(4)17(19(24)26)18(25)23-10-15(12(2)3)16(11-23)21-20(27)22(6)7/h9,12,15-16H,8,10-11H2,1-7H3,(H,21,27)/t15-,16+/m0/s1
• InChIKey: CEEXFCNKXFNULY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(1-ethyl-4,6-dimethyl-2-oxopyridine-3-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(1-ethyl-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.3373165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5652141
• LogD (pH = 7.4): 0.56521505
• Log P: 0.5652151
• 摩尔折射率: 107.4779 cm^3
• 极化性: 40.40422 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4