3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-cyclohexyl-N-methylpyridin-2-amine

• ChemBase编号: 423859
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)c2c(N(C3CCCCC3)C)nccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H30N4O/c1-22-12-10-15-13-24(14-18(15)22)20(25)17-9-6-11-21-19(17)23(2)16-7-4-3-5-8-16/h6,9,11,15-16,18H,3-5,7-8,10,12-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: GHXIDWNBTGMRKF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-cyclohexyl-N-methylpyridin-2-amine
• IUPAC传统名: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-cyclohexyl-N-methylpyridin-2-amine
• 别名: N-cyclohexyl-N-methyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3075006
• LogD (pH = 7.4): 1.5477326
• Log P: 2.5279748
• 摩尔折射率: 101.7997 cm^3
• 极化性: 38.524586 Å^3
• 极化表面积: 39.68 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: 1.84
• LOG S: -3.27
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3