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

• ChemBase编号: 388183
• 分子式: C30H30N2O5
• 平均质量: 498.5696
• 单一同位素质量: 498.21547207
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1c(=O)c3c(oc1)cccc3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1coc3c(c1=O)cccc3)cccc2
• InChI: InChI=1S/C30H30N2O5/c1-2-35-28-26(31-29(34)25-12-7-17-36-25)21-8-3-5-10-23(21)30(28)13-15-32(16-14-30)18-20-19-37-24-11-6-4-9-22(24)27(20)33/h3-12,17,19,26,28H,2,13-16,18H2,1H3,(H,31,34)/t26-,28+/m1/s1
• InChIKey: CBUMETKMLFULPR-IAPPQJPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3941604
• LogD (pH = 7.4): 3.103849
• Log P: 3.5904515
• 摩尔折射率: 140.0319 cm^3
• 极化性: 53.67507 Å^3
• 极化表面积: 81.01 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: 6
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.68
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 4