2-methoxy-N-[(2R,3R)-1'-[5-(methoxymethyl)thiophene-2-carbonyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 654967
• 分子式: C26H32N2O5S
• 平均质量: 484.60768
• 单一同位素质量: 484.20319313
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)c1sc(cc1)COC)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)c1ccc(s1)COC)cccc2
• InChI: InChI=1S/C26H32N2O5S/c1-4-15-33-24-23(27-22(29)17-32-3)19-7-5-6-8-20(19)26(24)11-13-28(14-12-26)25(30)21-10-9-18(34-21)16-31-2/h4-10,23-24H,1,11-17H2,2-3H3,(H,27,29)/t23-,24+/m1/s1
• InChIKey: CPMHBQNZSYBLGR-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-1'-[5-(methoxymethyl)thiophene-2-carbonyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-1'-[5-(methoxymethyl)thiophene-2-carbonyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-((2R*,3R*)-2-(allyloxy)-1'-{[5-(methoxymethyl)-2-thienyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.382105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5756798
• LogD (pH = 7.4): 2.575676
• Log P: 2.57568
• 摩尔折射率: 131.8622 cm^3
• 极化性: 50.657024 Å^3
• 极化表面积: 77.1 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: 1.72
• LOG S: -4.81
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7