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

• ChemBase编号: 784174
• 分子式: C28H28N2O2S
• 平均质量: 456.59912
• 单一同位素质量: 456.18714915
• SMILES: C12(c3c([C@@H](NC(=O)c4sccc4)[C@@H]1OC)cccc3)CCN(CC2)CC#Cc1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccs2)c2c(C31CCN(CC3)CC#Cc1ccccc1)cccc2
• InChI: InChI=1S/C28H28N2O2S/c1-32-26-25(29-27(31)24-14-8-20-33-24)22-12-5-6-13-23(22)28(26)15-18-30(19-16-28)17-7-11-21-9-3-2-4-10-21/h2-6,8-10,12-14,20,25-26H,15-19H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: GEFBVDJDXYCORE-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.779076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4178646
• LogD (pH = 7.4): 4.1900797
• Log P: 4.981758
• 摩尔折射率: 130.8682 cm^3
• 极化性: 50.924656 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.46
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5