(3aR,6aR)-N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 836315
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: [C@@]12(C(=O)NC3CCN(c4c(C#N)cccn4)CC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)[C@]12CNC[C@@H]2CN(C1)C
• InChI: InChI=1S/C19H26N6O/c1-24-11-15-10-21-12-19(15,13-24)18(26)23-16-4-7-25(8-5-16)17-14(9-20)3-2-6-22-17/h2-3,6,15-16,21H,4-5,7-8,10-13H2,1H3,(H,23,26)/t15-,19-/m1/s1
• InChIKey: RBGFVXBOWKQMIP-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459347
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.9116273
• LogD (pH = 7.4): -3.8940642
• Log P: -0.36847028
• 摩尔折射率: 100.9097 cm^3
• 极化性: 38.422894 Å^3
• 极化表面积: 84.29 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.73
• 极化表面积: 84.29 Å^2
• 可自由旋转的化学键: 3