4-{[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1λ6-thiane-1,1-dione

• ChemBase编号: 422735
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)C1CCS(=O)(=O)CC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H26N2O4S/c20-16-14-3-1-2-4-15(14)19(17(16)22)7-9-21(10-8-19)18(23)13-5-11-26(24,25)12-6-13/h1-4,13,16-17,22H,5-12,20H2/t16-,17+/m1/s1
• InChIKey: IWBYTSMGDPWJGO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1λ^6-thiane-1,1-dione
• 别名: (2R*,3R*)-3-amino-1'-[(1,1-dioxidotetrahydro-2H-thiopyran-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8503556
• LogD (pH = 7.4): -2.618688
• Log P: -0.91883034
• 摩尔折射率: 99.2447 cm^3
• 极化性: 39.629192 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.94
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 1