2-methoxy-N-[(2R,3R)-1'-(6-methylpyridine-2-carbonyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 347205
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)c1cccc(n1)C)cccc2
• InChI: InChI=1S/C26H31N3O4/c1-4-16-33-24-23(28-22(30)17-32-3)19-9-5-6-10-20(19)26(24)12-14-29(15-13-26)25(31)21-11-7-8-18(2)27-21/h4-11,23-24H,1,12-17H2,2-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: NKHXNAPWPAXOKQ-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-1'-(6-methylpyridine-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'-(6-methylpyridine-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'-[(6-methyl-2-pyridinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.473861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9540426
• LogD (pH = 7.4): 1.9541261
• Log P: 1.9541305
• 摩尔折射率: 125.6837 cm^3
• 极化性: 48.461086 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -4.8
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6