2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 354694
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1c(c(=O)c(c[nH]1)C)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H28N2O3/c1-14-12-23-18(15(2)19(14)25)13-24-10-8-22(9-11-24)17-7-5-4-6-16(17)20(27-3)21(22)26/h4-7,12,20-21,26H,8-11,13H2,1-3H3,(H,23,25)/t20-,21+/m1/s1
• InChIKey: RNKDBTLNIDYMJA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(2R,3R)-2-hydroxy-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(2R*,3R*)-2-hydroxy-3-methoxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.346103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17855583
• LogD (pH = 7.4): 1.5381962
• Log P: 2.043013
• 摩尔折射率: 107.3941 cm^3
• 极化性: 41.083244 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.5
• LOG S: -2.16
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3