3-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 642147
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(sc1)C)CCC2)C
• Canonical SMILES: Cc1scc(n1)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C14H21N3O2S/c1-11-15-12(9-20-11)8-17-6-3-4-14(5-7-17)10-16(2)13(18)19-14/h9H,3-8,10H2,1-2H3
• InChIKey: RKKKFZFXBUCQHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.136101
• LogD (pH = 7.4): 0.52722037
• Log P: 0.92057
• 摩尔折射率: 77.6387 cm^3
• 极化性: 30.286928 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.18
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2