N-(4-ethylphenyl)-3-({1-oxaspiro[4.4]nonan-3-yl}amino)propanamide

• ChemBase编号: 511441
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(Nc1ccc(cc1)CC)CCNC1CC2(OC1)CCCC2
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CCNC1COC2(C1)CCCC2
• InChI: InChI=1S/C19H28N2O2/c1-2-15-5-7-16(8-6-15)21-18(22)9-12-20-17-13-19(23-14-17)10-3-4-11-19/h5-8,17,20H,2-4,9-14H2,1H3,(H,21,22)
• InChIKey: LPYLSSKMZCACMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethylphenyl)-3-({1-oxaspiro[4.4]nonan-3-yl}amino)propanamide
• IUPAC传统名: N-(4-ethylphenyl)-3-{1-oxaspiro[4.4]nonan-3-ylamino}propanamide
• 别名: N-(4-ethylphenyl)-3-(1-oxaspiro[4.4]non-3-ylamino)propanamide

理论计算性质

JChem

• Acid pKa: 14.470012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0010120745
• LogD (pH = 7.4): 1.3626778
• Log P: 3.0941064
• 摩尔折射率: 93.3098 cm^3
• 极化性: 36.149555 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.35
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6