N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 522085
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)CN1C(=O)OCC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CN2CCOC2=O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H27N3O4/c1-2-26-18-17(22-16(24)13-23-11-12-27-19(23)25)14-5-3-4-6-15(14)20(18)7-9-21-10-8-20/h3-6,17-18,21H,2,7-13H2,1H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: PFGHZFAYKWUAJB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.95767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6628506
• LogD (pH = 7.4): -1.9627589
• Log P: 0.5563044
• 摩尔折射率: 99.872 cm^3
• 极化性: 39.270275 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.4
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5