(2R,3R)-3-{[2-(5-methylthiophen-2-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 745570
• 分子式: C20H26N2OS
• 平均质量: 342.49824
• 单一同位素质量: 342.17658446
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCc1sc(cc1)C)cccc3)CCNCC2
• Canonical SMILES: Cc1ccc(s1)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H26N2OS/c1-14-6-7-15(24-14)8-11-22-18-16-4-2-3-5-17(16)20(19(18)23)9-12-21-13-10-20/h2-7,18-19,21-23H,8-13H2,1H3/t18-,19+/m1/s1
• InChIKey: PRIBINUTWPPGJM-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[2-(5-methylthiophen-2-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[2-(5-methylthiophen-2-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{[2-(5-methyl-2-thienyl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.912349
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.1868513
• LogD (pH = 7.4): -1.1272689
• Log P: 3.1758213
• 摩尔折射率: 99.7724 cm^3
• 极化性: 38.96093 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 3
• Log P: 2.9
• LOG S: -3.17
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4