N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 422192
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)C)OCc3ncccc3)CC2)c(nc(s1)C)C
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccn1)CCN(CC2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C27H30N4O3S/c1-17-24(35-19(3)29-17)26(33)31-14-11-27(12-15-31)22-10-5-4-9-21(22)23(30-18(2)32)25(27)34-16-20-8-6-7-13-28-20/h4-10,13,23,25H,11-12,14-16H2,1-3H3,(H,30,32)/t23-,25+/m1/s1
• InChIKey: WCAIPONFDHUBBC-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(dimethyl-1,3-thiazole-5-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.777399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7231654
• LogD (pH = 7.4): 1.7312876
• Log P: 1.7313938
• 摩尔折射率: 133.9632 cm^3
• 极化性: 51.628754 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: 1.7
• LOG S: -5.88
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5