N-{3-[(trifluoromethyl)sulfanyl]phenyl}-2,8-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 667890
• 分子式: C16H20F3N3OS
• 平均质量: 359.4097096
• 单一同位素质量: 359.12791794
• SMILES: C(=O)(N1CC2(CC1)CCNCC2)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCC2(C1)CCNCC2)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C16H20F3N3OS/c17-16(18,19)24-13-3-1-2-12(10-13)21-14(23)22-9-6-15(11-22)4-7-20-8-5-15/h1-3,10,20H,4-9,11H2,(H,21,23)
• InChIKey: FQBPVDPIYSFHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(trifluoromethyl)sulfanyl]phenyl}-2,8-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-{3-[(trifluoromethyl)sulfanyl]phenyl}-2,8-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-{3-[(trifluoromethyl)thio]phenyl}-2,8-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.117454
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.08231598
• LogD (pH = 7.4): 0.769733
• Log P: 3.302316
• 摩尔折射率: 90.0175 cm^3
• 极化性: 33.46088 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3