1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 823877
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CN2CCC(CC2)c2ccccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H29N3O/c1-21-10-7-18-13-23(14-19(18)21)20(24)15-22-11-8-17(9-12-22)16-5-3-2-4-6-16/h2-6,17-19H,7-15H2,1H3/t18-,19+/m0/s1
• InChIKey: MRZOEOCUWZXLPA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: (3aS,6aS)-1-methyl-5-[(4-phenylpiperidin-1-yl)acetyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3916664
• LogD (pH = 7.4): -0.04799941
• Log P: 1.5523885
• 摩尔折射率: 97.7444 cm^3
• 极化性: 38.119205 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.06
• LOG S: -3.35
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3