N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 675929
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H26N2O2/c22-19(20-8-7-16-12-14-3-4-15(16)11-14)18-6-5-17(23-18)13-21-9-1-2-10-21/h3-6,14-16H,1-2,7-13H2,(H,20,22)/t14-,15+,16-/m1/s1
• InChIKey: TZDNSSMPYJXTHQ-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

Provided by Chembridge

• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.72

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.916554
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.21268968
• LogD (pH = 7.4): 1.5377114
• Log P: 2.1597242
• 摩尔折射率: 92.6188 cm^3
• 极化性: 34.90806 Å^3
• 极化表面积: 45.48 Å^2