N-[(2R,3R)-1'-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 336619
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC2(c3c([C@@H](NC(=O)c4occc4)[C@@H]2OCC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1c(C)nn(c1C)C(C)C)cccc2
• InChI: InChI=1S/C29H38N4O3/c1-6-35-27-26(30-28(34)25-12-9-17-36-25)22-10-7-8-11-24(22)29(27)13-15-32(16-14-29)18-23-20(4)31-33(19(2)3)21(23)5/h7-12,17,19,26-27H,6,13-16,18H2,1-5H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: MKQWEOXVNMEFGH-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 12.047337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85601157
• LogD (pH = 7.4): 2.6305172
• Log P: 3.5442622
• 摩尔折射率: 153.2979 cm^3
• 极化性: 54.16345 Å^3
• 极化表面积: 72.53 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: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.67
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4