2-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 672766
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)OC
• InChI: InChI=1S/C26H38N2O4/c1-26(2)19-6-5-18(23(26)15-19)17-28-12-9-20(10-13-28)32-24-16-21(31-4)7-8-22(24)25(29)27-11-14-30-3/h5,7-8,16,19-20,23H,6,9-15,17H2,1-4H3,(H,27,29)/t19-,23-/m0/s1
• InChIKey: KEXRVOOCYCXZQR-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)oxy]-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-[(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)oxy]-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.198497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40099707
• LogD (pH = 7.4): 1.2325704
• Log P: 2.7515175
• 摩尔折射率: 127.6898 cm^3
• 极化性: 49.294315 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.75
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7