N-[(2R,3R)-1'-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 416167
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)NC(=O)C)OCc2ccncc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C26H28N4O3S/c1-17(31)28-23-20-5-3-4-6-21(20)26(24(23)33-15-19-7-11-27-12-8-19)9-13-30(14-10-26)25(32)22-16-34-18(2)29-22/h3-8,11-12,16,23-24H,9-10,13-15H2,1-2H3,(H,28,31)/t23-,24+/m1/s1
• InChIKey: KMMDAEIECNWLBW-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2-methyl-1,3-thiazole-4-carbonyl)-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.7783375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6675321
• LogD (pH = 7.4): 1.7704301
• Log P: 1.7719626
• 摩尔折射率: 129.7378 cm^3
• 极化性: 49.868076 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -5.34
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5