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]thiophene-3-carboxamide

• ChemBase编号: 452628
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(c3c([C@@H](NC(=O)c4cscc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccsc2)c2c(C31CCN(CC3)Cc1c(C)nn(c1C)CC)cccc2
• InChI: InChI=1S/C27H34N4O2S/c1-5-31-19(3)22(18(2)29-31)16-30-13-11-27(12-14-30)23-9-7-6-8-21(23)24(25(27)33-4)28-26(32)20-10-15-34-17-20/h6-10,15,17,24-25H,5,11-14,16H2,1-4H3,(H,28,32)/t24-,25+/m1/s1
• InChIKey: NNCRVRYLVJBKCV-RPBOFIJWSA-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]thiophene-3-carboxamide
• 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]thiophene-3-carboxamide
• 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}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.501753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7753909
• LogD (pH = 7.4): 2.5487003
• Log P: 3.4910743
• 摩尔折射率: 148.8454 cm^3
• 极化性: 52.271507 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4