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

• ChemBase编号: 853632
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1cc(Cl)cnc1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C20H22ClN3O3/c21-15-6-17(9-22-8-15)26-11-18-7-19(23-27-18)20(25)24-10-14-2-12-1-13(3-14)5-16(24)4-12/h6-9,12-14,16H,1-5,10-11H2/t12-,13+,14+,16-
• InChIKey: GDNWQOGTXSLXSM-NAMSHAPFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-(5-{[(5-chloropyridin-3-yl)oxy]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-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)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): 2.6948369
• LogD (pH = 7.4): 2.6958194
• Log P: 2.695832
• 摩尔折射率: 100.6502 cm^3
• 极化性: 38.55542 Å^3
• 极化表面积: 68.46 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: 2.93
• LOG S: -4.53
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4