1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 478327
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)Cc2nonc2C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cc1nonc1C
• InChI: InChI=1S/C16H24N4O2/c1-11-15(18-22-17-11)6-16(21)20-9-13-4-5-14(10-20)19(8-13)7-12-2-3-12/h12-14H,2-10H2,1H3/t13-,14-/m1/s1
• InChIKey: BDERWZGXOMRFCO-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6801631
• LogD (pH = 7.4): -1.1217498
• Log P: 0.5552524
• 摩尔折射率: 83.3848 cm^3
• 极化性: 31.72503 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4