methyl 4-[(2R,3R)-2-ethoxy-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate

• ChemBase编号: 358056
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(cc1)C(=O)OC)cccc2
• InChI: InChI=1S/C27H34N2O4/c1-4-23(30)28-24-21-8-6-7-9-22(21)27(25(24)33-5-2)14-16-29(17-15-27)18-19-10-12-20(13-11-19)26(31)32-3/h6-13,24-25H,4-5,14-18H2,1-3H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: JFDFDWHYCSLCAR-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.379167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98538274
• LogD (pH = 7.4): 2.74706
• Log P: 3.8016791
• 摩尔折射率: 129.0767 cm^3
• 极化性: 50.240242 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4