N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide

• ChemBase编号: 367616
• 分子式: C28H29FN2O4
• 平均质量: 476.5392632
• 单一同位素质量: 476.21113564
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5cc(F)ccc5)[C@@H]3OC)cccc4)CC2)c(oc(c1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)cccc2
• InChI: InChI=1S/C28H29FN2O4/c1-17-15-22(18(2)35-17)27(33)31-13-11-28(12-14-31)23-10-5-4-9-21(23)24(25(28)34-3)30-26(32)19-7-6-8-20(29)16-19/h4-10,15-16,24-25H,11-14H2,1-3H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: CYRHNPCSUVFREB-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• 别名: N-[(2R*,3R*)-1'-(2,5-dimethyl-3-furoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.783707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6336985
• LogD (pH = 7.4): 3.633697
• Log P: 3.6336987
• 摩尔折射率: 131.7047 cm^3
• 极化性: 49.229267 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.87
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 3