(3aS,6aS)-N-methyl-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-N-phenyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide

• ChemBase编号: 593462
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: N1(C(=O)N(c2ccccc2)C)[C@H]2[C@H](CN(C2)CCCn2nnnc2C)CC1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CN(C2)CCCn1nnnc1C)N(c1ccccc1)C
• InChI: InChI=1S/C19H27N7O/c1-15-20-21-22-26(15)11-6-10-24-13-16-9-12-25(18(16)14-24)19(27)23(2)17-7-4-3-5-8-17/h3-5,7-8,16,18H,6,9-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: ADYJHGWGHKVSTB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N-methyl-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-N-phenyl-octahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-N-methyl-5-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-N-phenyl-hexahydropyrrolo[2,3-c]pyrrole-1-carboxamide
• 别名: (3aS,6aS)-N-methyl-5-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-N-phenylhexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4807765
• LogD (pH = 7.4): -0.76777667
• Log P: 0.52567714
• 摩尔折射率: 116.6492 cm^3
• 极化性: 39.340755 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.03
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5