methyl 4-{5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate

• ChemBase编号: 500480
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1c(noc1CN1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C21H25N3O3/c1-26-21(25)17-4-2-16(3-5-17)20-22-19(27-23-20)12-24-11-15-7-13-6-14(8-15)10-18(24)9-13/h2-5,13-15,18H,6-12H2,1H3/t13-,14+,15+,18-
• InChIKey: XJUWERSNQHAUAU-OUPMTCJGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate
• IUPAC传统名: methyl 4-{5-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate
• 别名: methyl 4-{5-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylmethyl]-1,2,4-oxadiazol-3-yl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9425606
• LogD (pH = 7.4): 2.6735492
• Log P: 4.0577216
• 摩尔折射率: 113.0294 cm^3
• 极化性: 39.734806 Å^3
• 极化表面积: 68.46 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: 6
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.1
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4