(3aR,6aS)-5-{2-[cyclopentyl(methyl)amino]acetyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 709283
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CN(C1CCCC1)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CN(C1CCCC1)C)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-3-8-20-11-18(17(24)25)12-21(9-14(18)16(20)23)15(22)10-19(2)13-6-4-5-7-13/h3,13-14H,1,4-12H2,2H3,(H,24,25)/t14-,18+/m0/s1
• InChIKey: HJVMWSARAQLFMR-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-{2-[cyclopentyl(methyl)amino]acetyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-{2-[cyclopentyl(methyl)amino]acetyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-allyl-5-(N-cyclopentyl-N-methylglycyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9021084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.741975
• LogD (pH = 7.4): -2.763169
• Log P: -2.7367198
• 摩尔折射率: 92.607 cm^3
• 极化性: 35.96338 Å^3
• 极化表面积: 81.16 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.98
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6