N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide

• ChemBase编号: 368787
• 分子式: C22H29F3N2O3
• 平均质量: 426.4724696
• 单一同位素质量: 426.21302746
• SMILES: C(c1cc(CN2CCC3(OC(CNC(=O)C4OCCC4)CC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCO1)NCC1CCC2(O1)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N2O3/c23-22(24,25)17-4-1-3-16(13-17)15-27-10-8-21(9-11-27)7-6-18(30-21)14-26-20(28)19-5-2-12-29-19/h1,3-4,13,18-19H,2,5-12,14-15H2,(H,26,28)
• InChIKey: MZBDLDWGPWRXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• IUPAC传统名: N-[(8-{[3-(trifluoromethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxolane-2-carboxamide
• 别名: N-({8-[3-(trifluoromethyl)benzyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 14.2535925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13070983
• LogD (pH = 7.4): 1.6395619
• Log P: 2.6085055
• 摩尔折射率: 107.284 cm^3
• 极化性: 40.95214 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5