(2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 658544
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1ncc(cc1)CC)C)O)CCNCC2
• Canonical SMILES: CCc1ccc(nc1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H29N3O/c1-3-16-8-9-17(24-14-16)15-25(2)20-18-6-4-5-7-19(18)22(21(20)26)10-12-23-13-11-22/h4-9,14,20-21,23,26H,3,10-13,15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: GTIJTEXBBMXTHN-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5226002
• LogD (pH = 7.4): -0.015015257
• Log P: 2.5332553
• 摩尔折射率: 105.2186 cm^3
• 极化性: 41.356762 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -1.34
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4