5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-hydroxypiperidin-4-yl)-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase编号: 839380
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC3=CC[C@@H]4C([C@H]3C4)(C)C)CC1)O)cc2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)NCc1ccccn1
• InChI: InChI=1S/C30H35N3O3/c1-29(2)22-7-6-20(25(29)17-22)19-33-13-10-30(35,11-14-33)23-8-9-26-21(15-23)16-27(36-26)28(34)32-18-24-5-3-4-12-31-24/h3-6,8-9,12,15-16,22,25,35H,7,10-11,13-14,17-19H2,1-2H3,(H,32,34)/t22-,25-/m0/s1
• InChIKey: AOYBUJVERFSEGW-DHLKQENFSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-hydroxypiperidin-4-yl)-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-hydroxypiperidin-4-yl)-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
• 别名: 5-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-hydroxy-4-piperidinyl)-N-(2-pyridinylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.857354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2839656
• LogD (pH = 7.4): 1.3246264
• Log P: 2.9376516
• 摩尔折射率: 141.0775 cm^3
• 极化性: 55.429123 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 4.08
• LOG S: -6.96
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6