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

• ChemBase编号: 467850
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C12(c3c([C@H]([C@@H]1O)NCC1(CO)CCOCC1)cccc3)CCNCC2
• Canonical SMILES: OCC1(CCOCC1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H30N2O3/c23-14-19(7-11-25-12-8-19)13-22-17-15-3-1-2-4-16(15)20(18(17)24)5-9-21-10-6-20/h1-4,17-18,21-24H,5-14H2/t17-,18+/m1/s1
• InChIKey: VUFVNEFTZWMRSP-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.882587
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -6.1802325
• LogD (pH = 7.4): -3.91325
• Log P: 0.12296126
• 摩尔折射率: 97.8145 cm^3
• 极化性: 38.82185 Å^3
• 极化表面积: 73.75 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: 4
• Log P: 0.32
• LOG S: -0.99
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 4