1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 546914
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)CSc1ccncc1
• InChI: InChI=1S/C20H23N3O2S/c21-18-15-3-1-2-4-16(15)20(19(18)25)7-11-23(12-8-20)17(24)13-26-14-5-9-22-10-6-14/h1-6,9-10,18-19,25H,7-8,11-13,21H2/t18-,19+/m1/s1
• InChIKey: RBBYNLSEGZZWSG-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(4-pyridinylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.928592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4783704
• LogD (pH = 7.4): -1.1462542
• Log P: 0.5550923
• 摩尔折射率: 103.388 cm^3
• 极化性: 40.532883 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: 1.08
• LOG S: -2.82
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3