N-({8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 351264
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1occc1)NCC1OC2(CCN(Cc3ccc(cc3)C)CC2)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccco1
• InChI: InChI=1S/C22H28N2O3/c1-17-4-6-18(7-5-17)16-24-12-10-22(11-13-24)9-8-19(27-22)15-23-21(25)20-3-2-14-26-20/h2-7,14,19H,8-13,15-16H2,1H3,(H,23,25)
• InChIKey: UPUDMUMRKRNAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({8-[(4-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)furan-2-carboxamide
• 别名: N-{[8-(4-methylbenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.994484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.24949837
• LogD (pH = 7.4): 1.4784069
• Log P: 2.714867
• 摩尔折射率: 105.6732 cm^3
• 极化性: 40.564636 Å^3
• 极化表面积: 54.71 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: 1
• Log P: 2.98
• LOG S: -5.06
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5