N-[(2R,3R)-1'-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 339112
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC2(c3c([C@H]([C@@H]2OCC=C)NC(=O)COC)cccc3)CC1
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1c(C)nn(c1C)C(C)C)cccc2
• InChI: InChI=1S/C28H40N4O3/c1-7-16-35-27-26(29-25(33)18-34-6)22-10-8-9-11-24(22)28(27)12-14-31(15-13-28)17-23-20(4)30-32(19(2)3)21(23)5/h7-11,19,26-27H,1,12-18H2,2-6H3,(H,29,33)/t26-,27+/m1/s1
• InChIKey: GXUKLFDIWFBPDL-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-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.54632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14190722
• LogD (pH = 7.4): 1.9164212
• Log P: 2.8301613
• 摩尔折射率: 151.104 cm^3
• 极化性: 53.89043 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.47
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7