5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]furan-2-carboxamide

• ChemBase编号: 339284
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2oc(c(c2)CN2CCCC2)CC)CC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C22H30N2O2/c1-2-19-16(14-24-9-3-4-10-24)12-20(26-19)21(25)23-13-15-11-17-5-6-18(15)22(17)7-8-22/h5-6,12,15,17-18H,2-4,7-11,13-14H2,1H3,(H,23,25)/t15-,17-,18-/m1/s1
• InChIKey: XJYFAOZLSHYLTR-KBAYOESNSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]furan-2-carboxamide
• IUPAC传统名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]furan-2-carboxamide
• 别名: 5-ethyl-4-(pyrrolidin-1-ylmethyl)-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.250148
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.13528162
• LogD (pH = 7.4): 1.9083663
• Log P: 2.7185323
• 摩尔折射率: 104.9585 cm^3
• 极化性: 39.626755 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.96
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6