(2R,3R)-1'-[(5-chlorothiophen-2-yl)methyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 536952
• 分子式: C20H25ClN2OS
• 平均质量: 376.9433
• 单一同位素质量: 376.13761211
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(Cc1sc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(s1)CN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C
• InChI: InChI=1S/C20H25ClN2OS/c1-22(2)18-15-5-3-4-6-16(15)20(19(18)24)9-11-23(12-10-20)13-14-7-8-17(21)25-14/h3-8,18-19,24H,9-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: YVVYKLAIUJRSQB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-[(5-chlorothiophen-2-yl)methyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-[(5-chlorothiophen-2-yl)methyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(5-chloro-2-thienyl)methyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8140659
• LogD (pH = 7.4): 1.608881
• Log P: 3.7774358
• 摩尔折射率: 104.4048 cm^3
• 极化性: 41.036354 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3