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

• ChemBase编号: 591448
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: N1(C(C(=O)NCc2cc(OC(F)F)ccc2)CC2(C1)CCNCC2)C
• Canonical SMILES: FC(Oc1cccc(c1)CNC(=O)C1CC2(CN1C)CCNCC2)F
• InChI: InChI=1S/C18H25F2N3O2/c1-23-12-18(5-7-21-8-6-18)10-15(23)16(24)22-11-13-3-2-4-14(9-13)25-17(19)20/h2-4,9,15,17,21H,5-8,10-12H2,1H3,(H,22,24)
• InChIKey: ULKXSYSYLCWJDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.306504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.1134233
• LogD (pH = 7.4): -1.8643492
• Log P: 1.7992295
• 摩尔折射率: 91.2625 cm^3
• 极化性: 35.351894 Å^3
• 极化表面积: 53.6 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: 0.96
• LOG S: -2.6
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5