N-[(2R,3R)-1'-[2-(5-acetylthiophen-3-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 467773
• 分子式: C27H32N2O5S
• 平均质量: 496.61838
• 单一同位素质量: 496.20319313
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)Cc1csc(c1)C(=O)C)cccc2
• InChI: InChI=1S/C27H32N2O5S/c1-4-13-34-26-25(28-23(31)16-33-3)20-7-5-6-8-21(20)27(26)9-11-29(12-10-27)24(32)15-19-14-22(18(2)30)35-17-19/h4-8,14,17,25-26H,1,9-13,15-16H2,2-3H3,(H,28,31)/t25-,26+/m1/s1
• InChIKey: RSEWWGMGUYYEHO-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(5-acetylthiophen-3-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(5-acetylthiophen-3-yl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• 别名: N-[(2R*,3R*)-1'-[(5-acetyl-3-thienyl)acetyl]-2-(allyloxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.566316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1052766
• LogD (pH = 7.4): 2.105274
• Log P: 2.1052766
• 摩尔折射率: 134.9652 cm^3
• 极化性: 52.06956 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.58
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8