1-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine

• ChemBase编号: 673949
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N2CCN(CC3[C@H]4C=C[C@@H](C3)C4)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCN(CC1)CC1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H23N3O2/c1-12-16(22-11-18-12)17(21)20-6-4-19(5-7-20)10-15-9-13-2-3-14(15)8-13/h2-3,11,13-15H,4-10H2,1H3/t13-,14+,15?/m1/s1
• InChIKey: LXUCBETVNHTLML-GNXJLENFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine
• IUPAC传统名: 1-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine
• 别名: 1-[(1R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7747716
• LogD (pH = 7.4): -0.03773378
• Log P: 0.52972573
• 摩尔折射率: 85.7139 cm^3
• 极化性: 32.12353 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.48
• LOG S: -1.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3