(1S,5R)-N-(furan-2-ylmethyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 331385
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)NCc2occc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)NCc1ccco1
• InChI: InChI=1S/C18H27N3O3/c22-18(19-10-17-2-1-7-24-17)21-12-14-3-4-16(21)13-20(11-14)15-5-8-23-9-6-15/h1-2,7,14-16H,3-6,8-13H2,(H,19,22)/t14-,16+/m0/s1
• InChIKey: RXDHFHMBFHNZOO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(furan-2-ylmethyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(furan-2-ylmethyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(2-furylmethyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.753389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9095886
• LogD (pH = 7.4): -1.6088427
• Log P: 0.47030592
• 摩尔折射率: 91.1832 cm^3
• 极化性: 35.370186 Å^3
• 极化表面积: 57.95 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: 2.96
• LOG S: -4.16
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3