3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 632921
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CCc1cc(no1)O
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CCc2onc(c2)O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H25N3O4/c1-26-19-18(22-16(24)7-6-13-12-17(25)23-27-13)14-4-2-3-5-15(14)20(19)8-10-21-11-9-20/h2-5,12,18-19,21H,6-11H2,1H3,(H,22,24)(H,23,25)/t18-,19+/m1/s1
• InChIKey: DZZIFSWDRIMPDR-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: 3-(3-hydroxy-5-isoxazolyl)-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

Provided by Chembridge

• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3

JChem

• 摩尔折射率: 100.8594 cm^3
• 极化性: 38.755478 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 5.9694676
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.16876644
• LogD (pH = 7.4): 0.40496078
• Log P: 0.41380638