(2R,3R,4S,5R,6S,8S,10S,13S,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13,16-triol hydrochloride

• ChemBase编号: 205083
• 分子式: C22H36ClNO5
• 平均质量: 429.97794
• 单一同位素质量: 429.22820094
• SMILES: C123[C@@H]4C([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6OC)[C@H](C5)OC)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3O)O.Cl
• Canonical SMILES: CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3C13[C@@H]4C2C[C@@H]1[C@@](CN4CC)(O)CC[C@@H]3O)OC.Cl
• InChI: InChI=1S/C22H35NO5.ClH/c1-4-23-10-20(25)6-5-16(24)22-12-7-11-14(27-2)9-21(26,17(12)18(11)28-3)13(19(22)23)8-15(20)22;/h11-19,24-26H,4-10H2,1-3H3;1H/t11-,12-,13?,14+,15?,16+,17?,18+,19+,20-,21+,22?;/m1./s1
• InChIKey: SRYHUSWOLJJIKT-FHEMEINLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6S,8S,10S,13S,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-8,13,16-triol hydrochloride
• IUPAC传统名: (2R,3R,4S,5R,6S,8S,10S,13S,16S,17S)-11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-8,13,16-triol hydrochloride

登记号

• PubChem SID: 164260993
• PubChem CID: 52993974

理论计算性质

• Acid pKa: 13.772789
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4151254
• LogD (pH = 7.4): -3.18356
• Log P: -1.0138474
• 摩尔折射率: 103.4875 cm^3
• 极化性: 41.68246 Å^3
• 极化表面积: 82.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Diastereomers
• 分类: Rare Genuine Natural Compounds