3-{[(2R,3R)-3-(3-fluorobenzamido)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 336737
• 分子式: C27H26FN3O4
• 平均质量: 475.5114432
• 单一同位素质量: 475.19073455
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1c[n+]([O-])ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)C(=O)c1ccc[n+](c1)[O-])cccc2
• InChI: InChI=1S/C27H26FN3O4/c1-35-24-23(29-25(32)18-6-4-8-20(28)16-18)21-9-2-3-10-22(21)27(24)11-14-30(15-12-27)26(33)19-7-5-13-31(34)17-19/h2-10,13,16-17,23-24H,11-12,14-15H2,1H3,(H,29,32)/t23-,24+/m1/s1
• InChIKey: GIWBPHHQTNDUIS-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,3R)-3-(3-fluorobenzamido)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[(2R,3R)-3-(3-fluorobenzamido)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate
• 别名: 3-fluoro-N-{(2R*,3R*)-2-methoxy-1'-[(1-oxido-3-pyridinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

理论计算性质

JChem

• Acid pKa: 12.830623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6164984
• LogD (pH = 7.4): 1.6164997
• Log P: 1.6165012
• 摩尔折射率: 130.0473 cm^3
• 极化性: 48.405685 Å^3
• 极化表面积: 85.58 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: 1.4
• LOG S: -6.52
• 极化表面积: 85.58 Å^2
• 可自由旋转的化学键: 3