methyl N-(5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}pentyl)carbamate

• ChemBase编号: 2209
• 分子式: C14H26N2O8
• 平均质量: 350.36484
• 单一同位素质量: 350.1689158
• SMILES: COC(=O)NCCCCCC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](NC(=O)CCCCCNC(=O)OC)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10-,11+,12-,13-/m0/s1
• InChIKey: YTYAKGJMNHDUDF-UPXOXWNWSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}pentyl)carbamate
• IUPAC传统名: methyl N-(5-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl}pentyl)carbamate
• 别名: Bmsc-0013

登记号

• PubChem SID: 160965662; 46504594
• PubChem CID: 46936399

理论计算性质

JChem

• Acid pKa: 11.479598
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -2.291756
• LogD (pH = 7.4): -2.2917876
• Log P: -2.2917552
• 摩尔折射率: 80.1082 cm^3
• 极化性: 32.361702 Å^3
• 极化表面积: 157.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.64
• LOG S: -1.11
• 溶解度: 2.74e+01 g/l

详细说明

DrugBank - DB02474

Drug information: experimental