[(1R,3R,3aS,6aR)-5-ethyl-1-(2-methylpropyl)-3-[1-(propan-2-yl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase编号: 601625
• 分子式: C21H41N3O
• 平均质量: 351.56974
• 单一同位素质量: 351.32496295
• SMILES: [C@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)CC)C1CCN(CC1)C(C)C)(CC(C)C)CO
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@@](N[C@@H]2C1CCN(CC1)C(C)C)(CO)CC(C)C
• InChI: InChI=1S/C21H41N3O/c1-6-23-12-18-19(13-23)21(14-25,11-15(2)3)22-20(18)17-7-9-24(10-8-17)16(4)5/h15-20,22,25H,6-14H2,1-5H3/t18-,19+,20-,21+/m1/s1
• InChIKey: VPFMNFPZNHFNSF-MHTWAQMVSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,3R,3aS,6aR)-5-ethyl-1-(2-methylpropyl)-3-[1-(propan-2-yl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC传统名: [(1R,3R,3aS,6aR)-5-ethyl-3-(1-isopropylpiperidin-4-yl)-1-(2-methylpropyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• 别名: [(1R*,3R*,3aS*,6aR*)-5-ethyl-1-isobutyl-3-(1-isopropylpiperidin-4-yl)octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.773036
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.3220334
• LogD (pH = 7.4): -4.2808776
• Log P: 1.9616612
• 摩尔折射率: 106.4325 cm^3
• 极化性: 42.4415 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.1
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 6