N-[(2R,3R)-2-methoxy-1'-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 316301
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3OC)NC(=O)CC)cccc4)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1c(C)onc1c1ccccc1)cccc2
• InChI: InChI=1S/C28H31N3O4/c1-4-22(32)29-25-20-12-8-9-13-21(20)28(26(25)34-3)14-16-31(17-15-28)27(33)23-18(2)35-30-24(23)19-10-6-5-7-11-19/h5-13,25-26H,4,14-17H2,1-3H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: KIKPHXNLQZXQNT-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 12.943589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3951714
• LogD (pH = 7.4): 3.3951714
• Log P: 3.3951724
• 摩尔折射率: 133.9878 cm^3
• 极化性: 52.153336 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 2.89
• LOG S: -5.9
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3