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

• ChemBase编号: 699451
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CN1C(=O)OCC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CN2CCOC2=O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H25N3O4/c1-25-17-16(21-15(23)12-22-10-11-26-18(22)24)13-4-2-3-5-14(13)19(17)6-8-20-9-7-19/h2-5,16-17,20H,6-12H2,1H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: VEJSSIITLGMJEE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-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-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-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: 12.913593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.019658
• LogD (pH = 7.4): -2.3195608
• Log P: 0.19949645
• 摩尔折射率: 95.1234 cm^3
• 极化性: 37.43488 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.85
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4