(2R,3R)-3-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 485165
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)CC2(OCC1)CCCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOC3(C2)CCCC3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H30N2O2/c24-19-18(23-13-14-25-20(15-23)7-3-4-8-20)16-5-1-2-6-17(16)21(19)9-11-22-12-10-21/h1-2,5-6,18-19,22,24H,3-4,7-15H2/t18-,19+/m1/s1
• InChIKey: UHJTTYUWJXYHSD-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(6-oxa-9-azaspiro[4.5]dec-9-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8173478
• LogD (pH = 7.4): -1.111195
• Log P: 2.0469627
• 摩尔折射率: 99.0202 cm^3
• 极化性: 39.320137 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -2.49
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 1