N-methyl-5-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl}furan-2-carboxamide

• ChemBase编号: 488736
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N12[C@H]([C@H]3CN(Cc4oc(C(=O)NC)cc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C18H25N3O3/c1-19-18(23)16-6-5-14(24-16)11-20-8-12-7-13(10-20)15-3-2-4-17(22)21(15)9-12/h5-6,12-13,15H,2-4,7-11H2,1H3,(H,19,23)/t12?,13?,15-/m0/s1
• InChIKey: FNQQBNCQYRDTPZ-PIMMBPRGSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[(5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.807004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5884576
• LogD (pH = 7.4): -0.8181252
• Log P: -0.055168644
• 摩尔折射率: 90.4924 cm^3
• 极化性: 34.5514 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.58
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3