2-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 619719
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)C(=O)CC2(C1)CCCC2
• Canonical SMILES: O=C1CC2(CN1[C@@H]1c3ccccc3C3([C@H]1O)CCNCC3)CCCC2
• InChI: InChI=1S/C21H28N2O2/c24-17-13-20(7-3-4-8-20)14-23(17)18-15-5-1-2-6-16(15)21(19(18)25)9-11-22-12-10-21/h1-2,5-6,18-19,22,25H,3-4,7-14H2/t18-,19+/m1/s1
• InChIKey: ALLUUMHEIHESCY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-azaspiro[4.4]nonan-3-one
• 别名: 2-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5882592
• LogD (pH = 7.4): -0.65379715
• Log P: 1.6092751
• 摩尔折射率: 97.0789 cm^3
• 极化性: 38.38351 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.896565

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1