3-{[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 414999
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)c1c[n+]([O-])ccc1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccc[n+](c1)[O-])C
• InChI: InChI=1S/C22H27N3O3/c1-3-23(2)19-17-8-4-5-9-18(17)22(20(19)26)10-13-24(14-11-22)21(27)16-7-6-12-25(28)15-16/h4-9,12,15,19-20,26H,3,10-11,13-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: DJTHJSBFUGKLAS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}pyridin-1-ium-1-olate
• 别名: (2R*,3R*)-3-[ethyl(methyl)amino]-1'-[(1-oxido-3-pyridinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.91426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9101388
• LogD (pH = 7.4): -1.3571153
• Log P: 0.33008796
• 摩尔折射率: 109.7833 cm^3
• 极化性: 41.416615 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.52
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 3