N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 613892
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C19H22N4O3/c1-23-15(24)7-6-14(22-23)18(26)21-16-12-4-2-3-5-13(12)19(17(16)25)8-10-20-11-9-19/h2-7,16-17,20,25H,8-11H2,1H3,(H,21,26)/t16-,17+/m1/s1
• InChIKey: PBTSGBXLXXXYHD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.577232
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0976055
• LogD (pH = 7.4): -2.163155
• Log P: 0.099929236
• 摩尔折射率: 97.5027 cm^3
• 极化性: 37.142513 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.69
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2