N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 546670
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1c(C(=O)N[C@H]2C[C@H](N(C2)C2CCOCC2)C(=O)NCC)ccc(=O)n1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H27N5O4/c1-3-19-18(26)15-10-12(11-23(15)13-6-8-27-9-7-13)20-17(25)14-4-5-16(24)22(2)21-14/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,19,26)(H,20,25)/t12-,15-/m0/s1
• InChIKey: VDMOXEPRTQXUKV-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.965452
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3887973
• LogD (pH = 7.4): -1.7156093
• Log P: -1.3053805
• 摩尔折射率: 100.2065 cm^3
• 极化性: 38.108696 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.94
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5