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

• ChemBase编号: 645008
• 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)OC)cc(no1)CC(C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2onc(c2)CC(C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H29N3O3/c1-14(2)12-15-13-18(28-25-15)21(26)24-19-16-6-4-5-7-17(16)22(20(19)27-3)8-10-23-11-9-22/h4-7,13-14,19-20,23H,8-12H2,1-3H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: OKTACYNGDLGPKC-UXHICEINSA-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]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.057236
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8835806
• LogD (pH = 7.4): -0.18315883
• Log P: 2.3355522
• 摩尔折射率: 108.1266 cm^3
• 极化性: 41.52504 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: 2.06
• LOG S: -3.75
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 5