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

• ChemBase编号: 341719
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC1(CO)CCOCC1)C)O)CCNCC2
• Canonical SMILES: OCC1(CCOCC1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C21H32N2O3/c1-23(14-20(15-24)8-12-26-13-9-20)18-16-4-2-3-5-17(16)21(19(18)25)6-10-22-11-7-21/h2-5,18-19,22,24-25H,6-15H2,1H3/t18-,19+/m1/s1
• InChIKey: ZJYGQRJMFVWIGE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-({[4-(hydroxymethyl)oxan-4-yl]methyl}(methyl)amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.876067
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.9692802
• LogD (pH = 7.4): -3.5330498
• Log P: 0.5060092
• 摩尔折射率: 103.1092 cm^3
• 极化性: 40.663647 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -1.22
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4