(3aR,6aS)-1-oxo-2-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 412132
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: [C@]12([C@H](C(=O)N(C2)CCC)CN(C1)C(=O)NCc1sccc1)C(=O)O
• Canonical SMILES: CCCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NCc1cccs1)C(=O)O
• InChI: InChI=1S/C16H21N3O4S/c1-2-5-18-9-16(14(21)22)10-19(8-12(16)13(18)20)15(23)17-7-11-4-3-6-24-11/h3-4,6,12H,2,5,7-10H2,1H3,(H,17,23)(H,21,22)/t12-,16+/m0/s1
• InChIKey: XBUQSJRAPYTATJ-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-1-oxo-2-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-1-oxo-2-propyl-5-[(thiophen-2-ylmethyl)carbamoyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-1-oxo-2-propyl-5-{[(2-thienylmethyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5407414
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58214074
• LogD (pH = 7.4): -2.35454
• Log P: 0.42121032
• 摩尔折射率: 87.9506 cm^3
• 极化性: 33.827496 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5