N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-propylthiophene-3-carboxamide

• ChemBase编号: 548423
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H26N2O2S/c1-2-5-15-12-14(13-26-15)20(25)23-18-16-6-3-4-7-17(16)21(19(18)24)8-10-22-11-9-21/h3-4,6-7,12-13,18-19,22,24H,2,5,8-11H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: YFYASFULPMHDML-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-propylthiophene-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-propylthiophene-3-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-propyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626582
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.037716527
• LogD (pH = 7.4): 0.89667886
• Log P: 3.1598256
• 摩尔折射率: 104.975 cm^3
• 极化性: 40.43288 Å^3
• 极化表面积: 61.36 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: 3.26
• LOG S: -4.68
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4