N-[(2R,3R)-1'-(2H-1,3-benzodioxol-4-ylmethyl)-2-(benzyloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 716812
• 分子式: C30H32N2O4
• 平均质量: 484.58608
• 单一同位素质量: 484.23620751
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(Cc1c3OCOc3ccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C30H32N2O4/c1-21(33)31-27-24-11-5-6-12-25(24)30(29(27)34-19-22-8-3-2-4-9-22)14-16-32(17-15-30)18-23-10-7-13-26-28(23)36-20-35-26/h2-13,27,29H,14-20H2,1H3,(H,31,33)/t27-,29+/m1/s1
• InChIKey: QHFXYLAQJNCYDF-PXJZQJOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2H-1,3-benzodioxol-4-ylmethyl)-2-(benzyloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2H-1,3-benzodioxol-4-ylmethyl)-2-(benzyloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-(1,3-benzodioxol-4-ylmethyl)-2-(benzyloxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.267818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2247243
• LogD (pH = 7.4): 2.9782925
• Log P: 4.088565
• 摩尔折射率: 138.0554 cm^3
• 极化性: 54.195866 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.49
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6