N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-enoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 325060
• 分子式: C27H32N2O3
• 平均质量: 432.55458
• 单一同位素质量: 432.24129289
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)C=C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)C=C(C)C)cccc2
• InChI: InChI=1S/C27H32N2O3/c1-19(2)17-24(31)29-15-13-27(14-16-29)22-12-8-7-11-21(22)25(26(27)32-3)28-23(30)18-20-9-5-4-6-10-20/h4-12,17,25-26H,13-16,18H2,1-3H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: LODOKAPQVQLXEP-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-enoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(3-methylbut-2-enoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-methyl-2-butenoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.183205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4639077
• LogD (pH = 7.4): 3.4639082
• Log P: 3.463909
• 摩尔折射率: 126.6596 cm^3
• 极化性: 48.952084 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: 3.67
• LOG S: -6.54
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4