methyl 3-[(6R,8S)-8-ethyl-8-methyl-9-oxa-2-azaspiro[5.5]undecan-2-yl]propanoate hydrochloride

• ChemBase编号: 186346
• 分子式: C16H30ClNO3
• 平均质量: 319.8673
• 单一同位素质量: 319.19142151
• SMILES: N1(C[C@]2(C[C@@](OCC2)(CC)C)CCC1)CCC(=O)OC.Cl
• Canonical SMILES: COC(=O)CCN1CCC[C@@]2(C1)CCO[C@@](C2)(C)CC.Cl
• InChI: InChI=1S/C16H29NO3.ClH/c1-4-15(2)12-16(8-11-20-15)7-5-9-17(13-16)10-6-14(18)19-3;/h4-13H2,1-3H3;1H/t15-,16+;/m0./s1
• InChIKey: DBZYUOUWMUEXJT-IDVLALEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(6R,8S)-8-ethyl-8-methyl-9-oxa-2-azaspiro[5.5]undecan-2-yl]propanoate hydrochloride
• IUPAC传统名: methyl 3-[(6R,8S)-8-ethyl-8-methyl-9-oxa-2-azaspiro[5.5]undecan-2-yl]propanoate hydrochloride

登记号

• PubChem SID: 164242256
• PubChem CID: 52993460

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2879909
• LogD (pH = 7.4): 0.13233879
• Log P: 2.041557
• 摩尔折射率: 79.6832 cm^3
• 极化性: 31.725143 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds