N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]pyridazine-3-carboxamide

• ChemBase编号: 753684
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nnccc2)C1)C(C)C)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cccnn1)C1CCOCC1)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)14-10-21(13-5-8-23-9-6-13)11-16(14)19-17(22)15-4-3-7-18-20-15/h3-4,7,12-14,16H,5-6,8-11H2,1-2H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: AFDVDAGJKSUXCZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]pyridazine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]pyridazine-3-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.678931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9463806
• LogD (pH = 7.4): -1.5104346
• Log P: 0.37491393
• 摩尔折射率: 89.9947 cm^3
• 极化性: 34.255272 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4