(1S,5R)-6-(cyclopropylmethyl)-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 647431
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)C(C)C)CC1CC1
• Canonical SMILES: CC(c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C17H26N4O2/c1-11(2)16-18-15(23-19-16)10-20-8-13-5-6-14(9-20)21(17(13)22)7-12-3-4-12/h11-14H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LIAOTWBWYCFHAS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2180787
• LogD (pH = 7.4): 2.0774543
• Log P: 2.1134806
• 摩尔折射率: 87.8563 cm^3
• 极化性: 33.55431 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.09
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5