(1S,6R)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 679199
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(oc(nn1)c1ccc(NC(=O)N2C[C@H]3N[C@@H](CC2)CC3)cc1)c1occc1
• Canonical SMILES: O=C(N1CC[C@@H]2N[C@H](C1)CC2)Nc1ccc(cc1)c1nnc(o1)c1ccco1
• InChI: InChI=1S/C20H21N5O3/c26-20(25-10-9-15-7-8-16(12-25)21-15)22-14-5-3-13(4-6-14)18-23-24-19(28-18)17-2-1-11-27-17/h1-6,11,15-16,21H,7-10,12H2,(H,22,26)/t15-,16+/m1/s1
• InChIKey: VIFNQPDCTKKWGH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1S,6R)-N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1S*,6R*)-N-{4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]phenyl}-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.732544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7709467
• LogD (pH = 7.4): -1.4643068
• Log P: 1.4653527
• 摩尔折射率: 125.413 cm^3
• 极化性: 40.020226 Å^3
• 极化表面积: 96.43 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: 6
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.99
• 极化表面积: 96.43 Å^2
• 可自由旋转的化学键: 3