N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 625927
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1cc3c(OCC3)cc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc3c(c1)CCO3)cccc2
• InChI: InChI=1S/C29H32N2O4/c1-2-33-27-26(30-28(32)25-8-5-16-34-25)22-6-3-4-7-23(22)29(27)12-14-31(15-13-29)19-20-9-10-24-21(18-20)11-17-35-24/h3-10,16,18,26-27H,2,11-15,17,19H2,1H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: GVWJANKUHNVOOD-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.290023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1177752
• LogD (pH = 7.4): 2.8845394
• Log P: 3.8943048
• 摩尔折射率: 135.2587 cm^3
• 极化性: 51.938396 Å^3
• 极化表面积: 63.94 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: 4.29
• LOG S: -5.88
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4