(2R,3R)-3-[ethyl(methyl)amino]-1'-{furo[3,2-c]pyridin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 325367
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(c1c3c(occ3)ccn1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nccc2c1cco2)C
• InChI: InChI=1S/C23H27N3O2/c1-3-25(2)20-16-6-4-5-7-18(16)23(21(20)27)10-13-26(14-11-23)22-17-9-15-28-19(17)8-12-24-22/h4-9,12,15,20-21,27H,3,10-11,13-14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: ZPKMZYNWMNVTIH-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34730735
• LogD (pH = 7.4): 1.4281305
• Log P: 3.1538773
• 摩尔折射率: 111.1824 cm^3
• 极化性: 43.582375 Å^3
• 极化表面积: 52.74 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: 3.67
• LOG S: -4.08
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 3