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

• ChemBase编号: 430914
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H22N4O2S/c1-20-17-21-13(10-25-17)16(24)22-8-6-18(7-9-22)12-5-3-2-4-11(12)14(19)15(18)23/h2-5,10,14-15,23H,6-9,19H2,1H3,(H,20,21)/t14-,15+/m1/s1
• InChIKey: UBRSSIYALQEXCJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926321
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.09438
• LogD (pH = 7.4): -0.86270547
• Log P: 0.8371523
• 摩尔折射率: 98.3135 cm^3
• 极化性: 37.117363 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.65
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 2