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

• ChemBase编号: 486163
• 分子式: C25H31N3O4S
• 平均质量: 469.59634
• 单一同位素质量: 469.20352749
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)Cc1csc(n1)C)cccc2
• InChI: InChI=1S/C25H31N3O4S/c1-4-13-32-24-23(27-21(29)15-31-3)19-7-5-6-8-20(19)25(24)9-11-28(12-10-25)22(30)14-18-16-33-17(2)26-18/h4-8,16,23-24H,1,9-15H2,2-3H3,(H,27,29)/t23-,24+/m1/s1
• InChIKey: PRYVYKPPYYCLCQ-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.54231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8010983
• LogD (pH = 7.4): 1.8024358
• Log P: 1.8024557
• 摩尔折射率: 126.9496 cm^3
• 极化性: 49.20207 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.42
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7