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

• ChemBase编号: 512886
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(noc(c1)C(C)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OCC
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2noc(c2)C(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-4-27-20-19(24-21(26)17-13-18(14(2)3)28-25-17)15-7-5-6-8-16(15)22(20)9-11-23-12-10-22/h5-8,13-14,19-20,23H,4,9-12H2,1-3H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: BLCTWYMBXZFZJD-UXHICEINSA-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]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.254569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53736955
• LogD (pH = 7.4): 0.16291407
• Log P: 2.681772
• 摩尔折射率: 108.403 cm^3
• 极化性: 41.527134 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: 2.26
• LOG S: -3.93
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 5