N-[(2R,3R)-1'-(5-fluoro-1H-indole-2-carbonyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 512847
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC2(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)C(=O)c1cc3c([nH]1)ccc(c3)F)cccc2
• InChI: InChI=1S/C28H30FN3O4/c1-3-14-36-26-25(31-24(33)17-35-2)20-6-4-5-7-21(20)28(26)10-12-32(13-11-28)27(34)23-16-18-15-19(29)8-9-22(18)30-23/h3-9,15-16,25-26,30H,1,10-14,17H2,2H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: IWWNWONJPUURKD-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(5-fluoro-1H-indole-2-carbonyl)-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'-(5-fluoro-1H-indole-2-carbonyl)-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'-[(5-fluoro-1H-indol-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.254257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8160474
• LogD (pH = 7.4): 2.8160422
• Log P: 2.8160474
• 摩尔折射率: 134.8015 cm^3
• 极化性: 52.448677 Å^3
• 极化表面积: 83.66 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -5.92
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 6