[(3aS,6aS)-2-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 354350
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1CCC(N2C[C@]3([C@@H](C2)CCC3)CO)CC1)C)N(C)C
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C1CCN(CC1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C20H33N5O/c1-15-11-18(22-19(21-15)23(2)3)24-9-6-17(7-10-24)25-12-16-5-4-8-20(16,13-25)14-26/h11,16-17,26H,4-10,12-14H2,1-3H3/t16-,20+/m1/s1
• InChIKey: XRERXOWECJKBNQ-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3064134
• LogD (pH = 7.4): -1.6347429
• Log P: 1.9110585
• 摩尔折射率: 107.3374 cm^3
• 极化性: 40.159924 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.08
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4