methyl 4-[(2R,3R)-3-(furan-2-amido)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate

• ChemBase编号: 379243
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(cc1)C(=O)OC)cccc2
• InChI: InChI=1S/C28H30N2O5/c1-33-25-24(29-26(31)23-8-5-17-35-23)21-6-3-4-7-22(21)28(25)13-15-30(16-14-28)18-19-9-11-20(12-10-19)27(32)34-2/h3-12,17,24-25H,13-16,18H2,1-2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: AEYKPIVWDRBBAT-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2R,3R)-3-(furan-2-amido)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate
• IUPAC传统名: methyl 4-[(2R,3R)-3-(furan-2-amido)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate
• 别名: methyl 4-{[(2R*,3R*)-3-(2-furoylamino)-2-methoxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.152884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8424656
• LogD (pH = 7.4): 2.6041336
• Log P: 3.6587565
• 摩尔折射率: 132.7626 cm^3
• 极化性: 50.969517 Å^3
• 极化表面积: 81.01 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: 3.67
• LOG S: -5.68
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 5