N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide

• ChemBase编号: 405493
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(Cc1n[nH]cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)Cc1cc[nH]n1)cccc2
• InChI: InChI=1S/C23H26N4O2S/c1-29-21-20(25-22(28)19-7-4-14-30-19)17-5-2-3-6-18(17)23(21)9-12-27(13-10-23)15-16-8-11-24-26-16/h2-8,11,14,20-21H,9-10,12-13,15H2,1H3,(H,24,26)(H,25,28)/t20-,21+/m1/s1
• InChIKey: LGUOOFZSTFYPAR-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]thiophene-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.729493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4751626
• LogD (pH = 7.4): 2.2329571
• Log P: 2.8935702
• 摩尔折射率: 118.4015 cm^3
• 极化性: 45.156666 Å^3
• 极化表面积: 70.25 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: 2.46
• LOG S: -4.37
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4