6',6'-dimethyl-hexahydrospiro[[1,3]thiazolo[3,2-a]piperazine-8,4'-oxane]-3-one

• ChemBase编号: 189476
• 分子式: C12H20N2O2S
• 平均质量: 256.3644
• 单一同位素质量: 256.12454889
• SMILES: N12C(C3(CC(OCC3)(C)C)NCC2)SCC1=O
• Canonical SMILES: O=C1CSC2N1CCNC12CCOC(C1)(C)C
• InChI: InChI=1S/C12H20N2O2S/c1-11(2)8-12(3-6-16-11)10-14(5-4-13-12)9(15)7-17-10/h10,13H,3-8H2,1-2H3
• InChIKey: CEZNQEDIPGJTON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6',6'-dimethyl-hexahydrospiro[[1,3]thiazolo[3,2-a]piperazine-8,4'-oxane]-3-one
• IUPAC传统名: 6',6'-dimethyl-tetrahydro-2H-spiro[[1,3]thiazolo[3,2-a]piperazine-8,4'-oxane]-3-one

登记号

• PubChem SID: 164245386
• PubChem CID: 644776

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.240987
• LogD (pH = 7.4): -0.57619023
• Log P: -0.15686914
• 摩尔折射率: 67.9266 cm^3
• 极化性: 27.159527 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds