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

• ChemBase编号: 364327
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C13H20N4O4S/c1-15-8-11(14-10-15)22(19,20)17-6-3-4-13(5-7-17)9-16(2)12(18)21-13/h8,10H,3-7,9H2,1-2H3
• InChIKey: LJDPIAOWNKNZPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1318492
• LogD (pH = 7.4): -0.13111898
• Log P: -0.13110967
• 摩尔折射率: 80.0854 cm^3
• 极化性: 31.363087 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.38
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 1