3,3-dimethyl-1-[(3S,4R)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 759091
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: N1(C(=O)C2=NNC(=O)CC2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H25N5O3/c1-9(2)10-7-20(8-12(10)16-15(23)19(3)4)14(22)11-5-6-13(21)18-17-11/h9-10,12H,5-8H2,1-4H3,(H,16,23)(H,18,21)/t10-,12+/m0/s1
• InChIKey: JPRXTPMQNCXGPN-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-1-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]pyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 11.642128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.52751386
• LogD (pH = 7.4): -0.5275354
• Log P: -0.5275133
• 摩尔折射率: 84.7742 cm^3
• 极化性: 32.476032 Å^3
• 极化表面积: 94.11 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: 2
• Log P: -1.49
• LOG S: -1.6
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3