2-methoxy-N-[(2R,3R)-1'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 355829
• 分子式: C28H34N2O6
• 平均质量: 494.57936
• 单一同位素质量: 494.24168682
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1cc(OC)c3c(c1)OCO3)cccc2
• InChI: InChI=1S/C28H34N2O6/c1-4-13-34-27-25(29-24(31)17-32-2)20-7-5-6-8-21(20)28(27)9-11-30(12-10-28)16-19-14-22(33-3)26-23(15-19)35-18-36-26/h4-8,14-15,25,27H,1,9-13,16-18H2,2-3H3,(H,29,31)/t25-,27+/m1/s1
• InChIKey: KCMMZBYCXCGVOZ-VPUSJEBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-1'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-1'-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.667659
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.08060286
• LogD (pH = 7.4): 1.8539871
• Log P: 2.7635489
• 摩尔折射率: 135.5221 cm^3
• 极化性: 53.106728 Å^3
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.1
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 7