N-[(2R,3R)-2-(benzyloxy)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 318699
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H34N2O4/c1-22(34)32-29-25-9-5-6-10-26(25)31(30(29)37-21-23-7-3-2-4-8-23)13-15-33(16-14-31)20-24-11-12-27-28(19-24)36-18-17-35-27/h2-12,19,29-30H,13-18,20-21H2,1H3,(H,32,34)/t29-,30+/m1/s1
• InChIKey: ZFDFAKQDCMTLSK-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(benzyloxy)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-(benzyloxy)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-2-(benzyloxy)-1'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.424557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2300264
• LogD (pH = 7.4): 2.999543
• Log P: 3.9784641
• 摩尔折射率: 143.2459 cm^3
• 极化性: 56.04151 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: 4.76
• LOG S: -5.06
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6