1-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 348495
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: O=C(N1CCO[C@H]2[C@H]1CCCC2)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H27N3O2/c1-13-12-14(2)20(18-13)9-5-8-17(21)19-10-11-22-16-7-4-3-6-15(16)19/h12,15-16H,3-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: MFLNWHHUVFEKIU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: (4aR*,8aR*)-4-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5690106
• LogD (pH = 7.4): 1.5720339
• Log P: 1.5720726
• 摩尔折射率: 97.0151 cm^3
• 极化性: 33.20912 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.67
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4