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

• ChemBase编号: 346439
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)NCc3occc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)NCc1ccco1
• InChI: InChI=1S/C18H21N5O3/c24-17(16-9-19-5-6-20-16)22-10-13-3-4-14(12-22)23(11-13)18(25)21-8-15-2-1-7-26-15/h1-2,5-7,9,13-14H,3-4,8,10-12H2,(H,21,25)/t13-,14+/m0/s1
• InChIKey: CSNIOGSFUYENHI-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.027048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4593063
• LogD (pH = 7.4): -0.45930603
• Log P: -0.4593059
• 摩尔折射率: 92.9636 cm^3
• 极化性: 35.373425 Å^3
• 极化表面积: 91.57 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.81
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3