3-[3-({[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 335276
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N12C(CCNC(=O)Nc3cc(CCC(=O)N(C)C)ccc3)(CCC1)CCC2
• Canonical SMILES: O=C(Nc1cccc(c1)CCC(=O)N(C)C)NCCC12CCCN2CCC1
• InChI: InChI=1S/C21H32N4O2/c1-24(2)19(26)9-8-17-6-3-7-18(16-17)23-20(27)22-13-12-21-10-4-14-25(21)15-5-11-21/h3,6-7,16H,4-5,8-15H2,1-2H3,(H2,22,23,27)
• InChIKey: QETOYWPTKAHTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-({[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[3-({[2-(hexahydropyrrolizin-7a-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: N,N-dimethyl-3-{3-[({[2-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.53011
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7816027
• LogD (pH = 7.4): -1.0904603
• Log P: 1.6975482
• 摩尔折射率: 109.5449 cm^3
• 极化性: 41.558178 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7