8-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 850150
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1sc(nc1C)C)CCC2)C
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C16H23N3O3S/c1-11-13(23-12(2)17-11)9-14(20)19-7-4-5-16(6-8-19)10-18(3)15(21)22-16/h4-10H2,1-3H3
• InChIKey: YRROVYXDXLZYLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-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): 0.4377886
• LogD (pH = 7.4): 0.43964505
• Log P: 0.43966877
• 摩尔折射率: 86.917 cm^3
• 极化性: 33.61613 Å^3
• 极化表面积: 62.74 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: 1.12
• LOG S: -2.62
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2