N-(2-ethylphenyl)-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}propanamide

• ChemBase编号: 401038
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1([C@@H]2[C@@H](NCCC(=O)Nc3c(CC)cccc3)COC2)CCCC1
• Canonical SMILES: CCc1ccccc1NC(=O)CCN[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H29N3O2/c1-2-15-7-3-4-8-16(15)21-19(23)9-10-20-17-13-24-14-18(17)22-11-5-6-12-22/h3-4,7-8,17-18,20H,2,5-6,9-14H2,1H3,(H,21,23)/t17-,18-/m0/s1
• InChIKey: BITWNNFOQDCGGM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}propanamide
• IUPAC传统名: N-(2-ethylphenyl)-3-{[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]amino}propanamide
• 别名: N-(2-ethylphenyl)-3-{[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.229377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6719191
• LogD (pH = 7.4): 0.67975
• Log P: 2.239885
• 摩尔折射率: 97.3719 cm^3
• 极化性: 37.676605 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.46
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7