(2R,3R)-3-amino-1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 621967
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H25N3O2S/c1-2-5-16-22-15(12-26-16)19(25)23-10-8-20(9-11-23)14-7-4-3-6-13(14)17(21)18(20)24/h3-4,6-7,12,17-18,24H,2,5,8-11,21H2,1H3/t17-,18+/m1/s1
• InChIKey: JNTYUHYKVHVWBB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2-propyl-1,3-thiazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9832333
• LogD (pH = 7.4): 0.24843572
• Log P: 1.9482933
• 摩尔折射率: 102.315 cm^3
• 极化性: 39.568195 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.8
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3