N-[(2R,3R)-2-hydroxy-1'-(thiophen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 336855
• 分子式: C26H28N2O3S
• 平均质量: 448.57712
• 单一同位素质量: 448.18206377
• SMILES: C12([C@H]([C@H](NC(=O)c3c(OC)cccc3)c3c1cccc3)O)CCN(Cc1sccc1)CC2
• Canonical SMILES: COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C26H28N2O3S/c1-31-22-11-5-3-9-20(22)25(30)27-23-19-8-2-4-10-21(19)26(24(23)29)12-14-28(15-13-26)17-18-7-6-16-32-18/h2-11,16,23-24,29H,12-15,17H2,1H3,(H,27,30)/t23-,24+/m1/s1
• InChIKey: DKOSBEVWWGIKDW-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-(thiophen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-(thiophen-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: N-[(2R*,3R*)-2-hydroxy-1'-(2-thienylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.718973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55163944
• LogD (pH = 7.4): 2.183002
• Log P: 3.7071166
• 摩尔折射率: 126.9483 cm^3
• 极化性: 48.9305 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.68
• LOG S: -5.06
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4