N-[(2R,3R)-2-methoxy-1'-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 556729
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)C1=NNC(=O)CC1)cccc2
• InChI: InChI=1S/C25H27N5O4/c1-34-22-21(27-23(32)18-8-4-5-13-26-18)16-6-2-3-7-17(16)25(22)11-14-30(15-12-25)24(33)19-9-10-20(31)29-28-19/h2-8,13,21-22H,9-12,14-15H2,1H3,(H,27,32)(H,29,31)/t21-,22+/m1/s1
• InChIKey: AZEUZIHGDGDJIU-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.589658
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0262552
• LogD (pH = 7.4): 1.0262473
• Log P: 1.0262723
• 摩尔折射率: 123.9947 cm^3
• 极化性: 47.4902 Å^3
• 极化表面积: 112.99 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: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -5.62
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 3