1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 775251
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C17H24N4O2/c22-17(21-11-14-9-19-10-15(14)12-21)16(13-2-1-3-18-8-13)20-4-6-23-7-5-20/h1-3,8,14-16,19H,4-7,9-12H2/t14-,15+,16?
• InChIKey: KLPDWAXXUUGZNV-XYPWUTKMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: (3aR*,6aS*)-2-[morpholin-4-yl(pyridin-3-yl)acetyl]octahydropyrrolo[3,4-c]pyrrole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4008493
• LogD (pH = 7.4): -4.132537
• Log P: -1.0014062
• 摩尔折射率: 87.2786 cm^3
• 极化性: 34.295025 Å^3
• 极化表面积: 57.7 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: 1
• Log P: -0.63
• LOG S: -0.98
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3