8-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 573154
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1oc(cc1)Cn1cncc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1ccc(o1)Cn1ccnc1
• InChI: InChI=1S/C18H22N4O4/c1-20-12-18(26-17(20)24)5-2-8-22(9-6-18)16(23)15-4-3-14(25-15)11-21-10-7-19-13-21/h3-4,7,10,13H,2,5-6,8-9,11-12H2,1H3
• InChIKey: NZSIITUCKFTXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-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): -0.3024127
• LogD (pH = 7.4): 0.16217223
• Log P: 0.22376321
• 摩尔折射率: 93.5734 cm^3
• 极化性: 35.322327 Å^3
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.12
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 3