N-[(2R,3R)-1'-(2H-1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 314090
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1ccc3c(c1)OCO3)cccc2
• InChI: InChI=1S/C28H34N2O6/c1-18(2)26(31)29-24-20-6-4-5-7-21(20)28(25(24)34-15-14-33-3)10-12-30(13-11-28)27(32)19-8-9-22-23(16-19)36-17-35-22/h4-9,16,18,24-25H,10-15,17H2,1-3H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: PWOPKEPDEACCCY-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2H-1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-(2H-1,3-benzodioxole-5-carbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-(1,3-benzodioxol-5-ylcarbonyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.052555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.917234
• LogD (pH = 7.4): 2.9172335
• Log P: 2.9172342
• 摩尔折射率: 134.0168 cm^3
• 极化性: 52.15398 Å^3
• 极化表面积: 86.33 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: 2.21
• LOG S: -5.19
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 5