(1R,3s,6r,8S)-4-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase编号: 767830
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)nc(oc1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C22H26N2O4/c1-26-18-3-2-4-19(10-18)27-13-21-23-20(12-28-21)22(25)24-11-16-6-14-5-15(7-16)9-17(24)8-14/h2-4,10,12,14-17H,5-9,11,13H2,1H3/t14-,15+,16+,17-
• InChIKey: RRKCADGXBYLKPQ-ZYGGUILKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3s,6r,8S)-4-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC传统名: (1R,3s,6r,8S)-4-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• 别名: (1R*,3s,6r,8S*)-4-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-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): 2.8822997
• LogD (pH = 7.4): 2.8822997
• Log P: 2.8822997
• 摩尔折射率: 103.1824 cm^3
• 极化性: 40.030144 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.56
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5