N-[5-({[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]carbamoyl}amino)-2-methylphenyl]propanamide

• ChemBase编号: 817888
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N12C(CCNC(=O)Nc3cc(NC(=O)CC)c(cc3)C)(CCC1)CCC2
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)NCCC12CCCN2CCC1
• InChI: InChI=1S/C20H30N4O2/c1-3-18(25)23-17-14-16(7-6-15(17)2)22-19(26)21-11-10-20-8-4-12-24(20)13-5-9-20/h6-7,14H,3-5,8-13H2,1-2H3,(H,23,25)(H2,21,22,26)
• InChIKey: VJORRYNMXOFBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[2-(hexahydro-1H-pyrrolizin-7a-yl)ethyl]carbamoyl}amino)-2-methylphenyl]propanamide
• IUPAC传统名: N-[5-({[2-(hexahydropyrrolizin-7a-yl)ethyl]carbamoyl}amino)-2-methylphenyl]propanamide
• 别名: N-{2-methyl-5-[({[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: 13.534022
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0526615
• LogD (pH = 7.4): -0.36151925
• Log P: 2.4264894
• 摩尔折射率: 106.5518 cm^3
• 极化性: 39.630016 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 2.92
• LOG S: -4.31
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6