N-(furan-2-ylmethyl)-8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 841765
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCc1occc1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1)NCc1ccco1
• InChI: InChI=1S/C20H27N5O3/c26-18-4-7-20(13-24(18)9-5-16-11-21-15-23-16)6-2-8-25(14-20)19(27)22-12-17-3-1-10-28-17/h1,3,10-11,15H,2,4-9,12-14H2,(H,21,23)(H,22,27)
• InChIKey: PQEHQKBUYUKNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-(2-furylmethyl)-8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.086311
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73216826
• LogD (pH = 7.4): 0.004846728
• Log P: 0.05685262
• 摩尔折射率: 103.5889 cm^3
• 极化性: 39.682938 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.48
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5