(3aR,6aS)-N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 537662
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1C[C@@H]2[C@H](C1)CNC2)C)CC
• Canonical SMILES: CCn1c2cc(NC(=O)N3C[C@@H]4[C@H](C3)CNC4)c(cc2n(c1=O)CC)C
• InChI: InChI=1S/C19H27N5O2/c1-4-23-16-6-12(3)15(7-17(16)24(5-2)19(23)26)21-18(25)22-10-13-8-20-9-14(13)11-22/h6-7,13-14,20H,4-5,8-11H2,1-3H3,(H,21,25)/t13-,14+
• InChIKey: YUQGBQCMPLOFRE-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC传统名: (3aR,6aS)-N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• 别名: (3aR*,6aS*)-N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389431
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2366567
• LogD (pH = 7.4): -2.1249576
• Log P: 1.0037374
• 摩尔折射率: 102.4129 cm^3
• 极化性: 38.192673 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 71.3 Å^2
• 可自由旋转的化学键: 3