N-(furan-2-ylmethyl)-3-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide

• ChemBase编号: 706167
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)NCc1occc1)CC=C(C)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)7-10-23-14-17-5-6-18(23)15-22(13-17)9-8-20(24)21-12-19-4-3-11-25-19/h3-4,7,11,17-18H,5-6,8-10,12-15H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: JMERGABEHODBHC-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanamide
• 别名: N-(2-furylmethyl)-3-[(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.00913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9642985
• LogD (pH = 7.4): 0.30363515
• Log P: 1.8850706
• 摩尔折射率: 101.4842 cm^3
• 极化性: 39.217186 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7