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

• ChemBase编号: 681258
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3OC)NC(=O)Cc3ccccc3)cccc4)CC2)c(onc1CC)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1c(C)onc1CC)cccc2
• InChI: InChI=1S/C29H33N3O4/c1-4-23-25(19(2)36-31-23)28(34)32-16-14-29(15-17-32)22-13-9-8-12-21(22)26(27(29)35-3)30-24(33)18-20-10-6-5-7-11-20/h5-13,26-27H,4,14-18H2,1-3H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: PSTZCLVNJWSPGS-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.656032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3277998
• LogD (pH = 7.4): 3.3278046
• Log P: 3.3278067
• 摩尔折射率: 138.537 cm^3
• 极化性: 52.561237 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.6
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4