N-methyl-5-{[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide

• ChemBase编号: 528573
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-24-23(27)22-12-11-21(28-22)17-26-15-19-9-10-20(26)16-25(14-19)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,11-12,19-20H,5,8-10,13-17H2,1H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: ZTRMMGSAGVCERD-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6195303
• LogD (pH = 7.4): 0.5824818
• Log P: 2.8441155
• 摩尔折射率: 112.6843 cm^3
• 极化性: 43.24301 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: 2.49
• LOG S: -4.11
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7