(2R,3R)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 610190
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCC3(CC1)OCCO3)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC3(CC2)OCCO3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H28N2O3/c23-18-17(22-11-7-20(8-12-22)24-13-14-25-20)15-3-1-2-4-16(15)19(18)5-9-21-10-6-19/h1-4,17-18,21,23H,5-14H2/t17-,18+/m1/s1
• InChIKey: KRRPVGCEQRBMKN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8075886
• LogD (pH = 7.4): -2.3486278
• Log P: 1.6507831
• 摩尔折射率: 95.5407 cm^3
• 极化性: 38.1664 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.13
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 1