[(3aS,6aS)-2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 718610
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1(C[C@]2([C@@H](C1)CCC2)CO)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c20-19(21,22)14-3-4-17(23-10-14)24-8-5-16(6-9-24)25-11-15-2-1-7-18(15,12-25)13-26/h3-4,10,15-16,26H,1-2,5-9,11-13H2/t15-,18+/m1/s1
• InChIKey: BGZHAWQUWTZNEE-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0606365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0367247
• LogD (pH = 7.4): -0.5421768
• Log P: 2.576545
• 摩尔折射率: 95.5238 cm^3
• 极化性: 35.515285 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.69
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4