(1R,3s,6r,8S)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 442177
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C21H32N4O2/c1-2-23-3-5-24(6-4-23)14-19-12-20(22-27-19)21(26)25-13-17-8-15-7-16(9-17)11-18(25)10-15/h12,15-18H,2-11,13-14H2,1H3/t15-,16+,17+,18-
• InChIKey: YCBUJRJLFKBNSQ-FZDBZEDMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-{5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carbonyl}-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-({5-[(4-ethylpiperazin-1-yl)methyl]isoxazol-3-yl}carbonyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38986987
• LogD (pH = 7.4): 1.341151
• Log P: 1.8879821
• 摩尔折射率: 106.2679 cm^3
• 极化性: 40.60192 Å^3
• 极化表面积: 52.82 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: -0.06
• LOG S: -3.17
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4