(2R,3R)-1'-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 752822
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1ncc(c(c1)O)OC)CC2
• Canonical SMILES: COc1cnc(cc1O)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)OC
• InChI: InChI=1S/C21H26N2O4/c1-26-18-12-22-14(11-17(18)24)13-23-9-7-21(8-10-23)16-6-4-3-5-15(16)19(27-2)20(21)25/h3-6,11-12,19-20,25H,7-10,13H2,1-2H3,(H,22,24)/t19-,20+/m1/s1
• InChIKey: WSWWDSVBQHBOFV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 10.409633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17773773
• LogD (pH = 7.4): 1.3466091
• Log P: 1.4314566
• 摩尔折射率: 102.3396 cm^3
• 极化性: 40.01554 Å^3
• 极化表面积: 75.05 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: -0.99
• LOG S: -0.05
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4