(1R,5R)-N-(furan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 619773
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)NCc2occc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1)NCc1ccco1
• InChI: InChI=1S/C19H24N4O2/c24-19(21-10-18-5-3-9-25-18)23-12-15-6-7-17(14-23)22(11-15)13-16-4-1-2-8-20-16/h1-5,8-9,15,17H,6-7,10-14H2,(H,21,24)/t15-,17-/m1/s1
• InChIKey: XIVPEICOJKQNCY-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(furan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(furan-2-ylmethyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(2-furylmethyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.485643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5211263
• LogD (pH = 7.4): 0.9162269
• Log P: 1.0973924
• 摩尔折射率: 94.6412 cm^3
• 极化性: 36.715984 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.32
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4