2-[(6S)-8,8-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetamide dihydrochloride

• ChemBase编号: 184520
• 分子式: C12H25Cl2N3O2
• 平均质量: 314.2518
• 单一同位素质量: 313.13238242
• SMILES: N1(C[C@@]2(NCC1)CC(OCC2)(C)C)CC(=O)N.Cl.Cl
• Canonical SMILES: NC(=O)CN1CCN[C@@]2(C1)CCOC(C2)(C)C.Cl.Cl
• InChI: InChI=1S/C12H23N3O2.2ClH/c1-11(2)8-12(3-6-17-11)9-15(5-4-14-12)7-10(13)16;;/h14H,3-9H2,1-2H3,(H2,13,16);2*1H/t12-;;/m0../s1
• InChIKey: COBRRYLRFOGHSK-LTCKWSDVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6S)-8,8-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetamide dihydrochloride
• IUPAC传统名: 2-[(6S)-8,8-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetamide dihydrochloride

登记号

• PubChem SID: 164240430
• PubChem CID: 52993377

理论计算性质

• Acid pKa: 16.372168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.199665
• LogD (pH = 7.4): -2.7830634
• Log P: -1.0926117
• 摩尔折射率: 66.0724 cm^3
• 极化性: 26.335466 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Rare Derivatives of Natural Compounds