N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 692615
• 分子式: C29H34N2O3
• 平均质量: 458.59186
• 单一同位素质量: 458.25694296
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)C1=CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)C1=CCCCC1)cccc2
• InChI: InChI=1S/C29H34N2O3/c1-34-27-26(30-25(32)20-21-10-4-2-5-11-21)23-14-8-9-15-24(23)29(27)16-18-31(19-17-29)28(33)22-12-6-3-7-13-22/h2,4-5,8-12,14-15,26-27H,3,6-7,13,16-20H2,1H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: MJHLVNVWJKZXKX-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(cyclohex-1-ene-1-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-[(2R*,3R*)-1'-(1-cyclohexen-1-ylcarbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.218855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0415072
• LogD (pH = 7.4): 4.0415087
• Log P: 4.0415096
• 摩尔折射率: 134.1345 cm^3
• 极化性: 51.90713 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -7.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4