2-methoxy-N-[(2R,3R)-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 338345
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: c12n(c(c(n1)C)CN1CCC3(c4c([C@H]([C@@H]3OCC=C)NC(=O)COC)cccc4)CC1)ccs2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1c(C)nc3n1ccs3)cccc2
• InChI: InChI=1S/C26H32N4O3S/c1-4-14-33-24-23(28-22(31)17-32-3)19-7-5-6-8-20(19)26(24)9-11-29(12-10-26)16-21-18(2)27-25-30(21)13-15-34-25/h4-8,13,15,23-24H,1,9-12,14,16-17H2,2-3H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: QNESUWKHABQEMB-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-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-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-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-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.65644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26123792
• LogD (pH = 7.4): 1.5080698
• Log P: 2.169363
• 摩尔折射率: 145.2154 cm^3
• 极化性: 51.529945 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.23
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7