N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

• ChemBase编号: 388256
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: C(=O)(N1CCC2(OC(=O)OC2)CC1)Nc1ccc(SCc2occc2)cc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)C(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C19H20N2O5S/c22-17(21-9-7-19(8-10-21)13-25-18(23)26-19)20-14-3-5-16(6-4-14)27-12-15-2-1-11-24-15/h1-6,11H,7-10,12-13H2,(H,20,22)
• InChIKey: BQRGKDNGJZEGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• IUPAC传统名: N-{4-[(furan-2-ylmethyl)sulfanyl]phenyl}-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide
• 别名: N-{4-[(2-furylmethyl)thio]phenyl}-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.429592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6087341
• LogD (pH = 7.4): 2.608734
• Log P: 2.6087341
• 摩尔折射率: 101.7767 cm^3
• 极化性: 38.801437 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.12
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 4