N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 635704
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OCC)c(nc(o1)CC)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2oc(nc2C)CC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-4-17-24-14(3)19(28-17)21(26)25-18-15-8-6-7-9-16(15)22(20(18)27-5-2)10-12-23-13-11-22/h6-9,18,20,23H,4-5,10-13H2,1-3H3,(H,25,26)/t18-,20+/m1/s1
• InChIKey: VLIWCRONJZDTNK-QUCCMNQESA-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-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.24347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5579588
• LogD (pH = 7.4): -0.8576682
• Log P: 1.6611831
• 摩尔折射率: 107.4337 cm^3
• 极化性: 41.448456 Å^3
• 极化表面积: 76.39 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: 1.63
• LOG S: -3.39
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 5