N-[(2R,3R)-2-ethoxy-1'-{[2-(furan-2-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 348476
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccccc1c1ccco1)cccc2
• InChI: InChI=1S/C29H34N2O3/c1-3-26(32)30-27-23-12-7-8-13-24(23)29(28(27)33-4-2)15-17-31(18-16-29)20-21-10-5-6-11-22(21)25-14-9-19-34-25/h5-14,19,27-28H,3-4,15-18,20H2,1-2H3,(H,30,32)/t27-,28+/m1/s1
• InChIKey: VQDWXKNZBMWSAB-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-{[2-(furan-2-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-{[2-(furan-2-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[2-(2-furyl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.561178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7584145
• LogD (pH = 7.4): 3.5280316
• Log P: 4.5056744
• 摩尔折射率: 134.5785 cm^3
• 极化性: 53.67457 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -5.31
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4