4-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 604869
• 分子式: C17H30N2O4S
• 平均质量: 358.4961
• 单一同位素质量: 358.19262845
• SMILES: S1(=O)(=O)CCC(C(=O)N2C[C@@H](CN3CCCC3)C[C@@H](C2)CO)CC1
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H30N2O4S/c20-13-15-9-14(10-18-5-1-2-6-18)11-19(12-15)17(21)16-3-7-24(22,23)8-4-16/h14-16,20H,1-13H2/t14-,15+/m1/s1
• InChIKey: RLMWLIDGNQVNSH-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: [(3S*,5R*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9849045
• LogD (pH = 7.4): -2.2111168
• Log P: -1.3784611
• 摩尔折射率: 94.3773 cm^3
• 极化性: 37.426517 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.28
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4