N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 381658
• 分子式: C28H36N4O2S
• 平均质量: 492.67604
• 单一同位素质量: 492.25589741
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(c3c([C@H]([C@@H]2OC)NC(=O)Cc2sccc2)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1c(C)nn(c1C)CC)cccc2
• InChI: InChI=1S/C28H36N4O2S/c1-5-32-20(3)23(19(2)30-32)18-31-14-12-28(13-15-31)24-11-7-6-10-22(24)26(27(28)34-4)29-25(33)17-21-9-8-16-35-21/h6-11,16,26-27H,5,12-15,17-18H2,1-4H3,(H,29,33)/t26-,27+/m1/s1
• InChIKey: MHUZBNWEOYMVJU-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-{(2R*,3R*)-1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.873207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88799524
• LogD (pH = 7.4): 2.661303
• Log P: 3.6036792
• 摩尔折射率: 152.6809 cm^3
• 极化性: 54.31676 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5