1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[2-(pyrrolidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 535028
• 分子式: C28H36N2O3
• 平均质量: 448.59704
• 单一同位素质量: 448.27259302
• SMILES: c1(C(=O)N2CCCC2)oc2c(c1)cc(C1(CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)N1CCCC1
• InChI: InChI=1S/C28H36N2O3/c1-27(2)21-6-5-19(23(27)17-21)18-29-13-9-28(32,10-14-29)22-7-8-24-20(15-22)16-25(33-24)26(31)30-11-3-4-12-30/h5,7-8,15-16,21,23,32H,3-4,6,9-14,17-18H2,1-2H3/t21-,23-/m0/s1
• InChIKey: UOZJHTZHGASRMG-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[2-(pyrrolidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[2-(pyrrolidine-1-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[2-(1-pyrrolidinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916961
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2247649
• LogD (pH = 7.4): 1.3661214
• Log P: 2.9788527
• 摩尔折射率: 131.5817 cm^3
• 极化性: 51.529648 Å^3
• 极化表面积: 56.92 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: 3.99
• LOG S: -6.31
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4