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

• ChemBase编号: 732568
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)C[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)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C16H25N5O3/c1-10(2)11-8-21(9-13(11)17-16(24)19(3)4)15(23)12-6-7-14(22)20(5)18-12/h6-7,10-11,13H,8-9H2,1-5H3,(H,17,24)/t11-,13+/m0/s1
• InChIKey: QPGSPBIQIDOTAJ-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.113971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17843555
• LogD (pH = 7.4): -0.17843533
• Log P: -0.17843531
• 摩尔折射率: 90.7409 cm^3
• 极化性: 34.05702 Å^3
• 极化表面积: 85.32 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: 4
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.28
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3