N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide

• ChemBase编号: 628714
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(cc(oc1)CN1CCOCC1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H30N2O3/c1-21(2)17-4-3-15(19(21)12-17)5-6-22-20(24)16-11-18(26-14-16)13-23-7-9-25-10-8-23/h3,11,14,17,19H,4-10,12-13H2,1-2H3,(H,22,24)/t17-,19-/m0/s1
• InChIKey: XBPHEQTYOHVKOQ-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)furan-3-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(morpholin-4-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.920399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8276772
• LogD (pH = 7.4): 2.1526232
• Log P: 2.1588337
• 摩尔折射率: 103.0319 cm^3
• 极化性: 39.28408 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.37
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6