4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 600699
• 分子式: C17H29NO5S
• 平均质量: 359.48086
• 单一同位素质量: 359.17664403
• SMILES: S1(=O)(=O)CCC(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)CC1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H29NO5S/c1-13-12-18(16(19)14-4-10-24(21,22)11-5-14)7-6-17(13,20)15-2-8-23-9-3-15/h13-15,20H,2-12H2,1H3/t13-,17+/m1/s1
• InChIKey: VGOJPODJTAZTMB-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: (3R*,4R*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1401358
• LogD (pH = 7.4): -1.1401345
• Log P: -1.1401345
• 摩尔折射率: 91.6883 cm^3
• 极化性: 36.62444 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.28
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 2