N-[(2R,3R)-2-ethoxy-1'-[(3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 611730
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cccc(c1)OC)cccc2
• InChI: InChI=1S/C28H32N2O4/c1-3-33-26-25(29-27(31)24-12-7-17-34-24)22-10-4-5-11-23(22)28(26)13-15-30(16-14-28)19-20-8-6-9-21(18-20)32-2/h4-12,17-18,25-26H,3,13-16,19H2,1-2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: ANMYYFWGINDWDP-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2633295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0583849
• LogD (pH = 7.4): 2.822833
• Log P: 3.8544164
• 摩尔折射率: 131.9491 cm^3
• 极化性: 50.904316 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.37
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4