2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 863500
• 分子式: C26H32N2O4S
• 平均质量: 468.60828
• 单一同位素质量: 468.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)CCc1cccs1)cccc2
• InChI: InChI=1S/C26H32N2O4S/c1-3-16-32-25-24(27-22(29)18-31-2)20-8-4-5-9-21(20)26(25)12-14-28(15-13-26)23(30)11-10-19-7-6-17-33-19/h3-9,17,24-25H,1,10-16,18H2,2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: RCERYSXHVZEOHQ-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[3-(2-thienyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.757818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9921978
• LogD (pH = 7.4): 2.992196
• Log P: 2.9921978
• 摩尔折射率: 129.3174 cm^3
• 极化性: 50.142963 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.77
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8