3-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-ethylphenyl)propanamide

• ChemBase编号: 770082
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C19H28N4O2/c1-3-14-6-4-5-7-16(14)22-17(24)8-9-21-18(25)19-12-20-10-15(19)11-23(2)13-19/h4-7,15,20H,3,8-13H2,1-2H3,(H,21,25)(H,22,24)/t15-,19-/m1/s1
• InChIKey: BSBHITVKNGMDQF-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-ethylphenyl)propanamide
• IUPAC传统名: 3-{[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-N-(2-ethylphenyl)propanamide
• 别名: (3aR*,6aR*)-N-{3-[(2-ethylphenyl)amino]-3-oxopropyl}-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.215594
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.0424223
• LogD (pH = 7.4): -3.012234
• Log P: 0.5880101
• 摩尔折射率: 99.7854 cm^3
• 极化性: 38.192085 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: 4
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.32
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6