ethyl 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]pyridine-2-carboxylate

• ChemBase编号: 718319
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(c2nc(C(=O)OCC)ccc2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: CCOC(=O)c1cccc(n1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H22N2O2/c1-2-21-17(20)15-4-3-5-16(18-15)19-9-13-11-6-7-12(8-11)14(13)10-19/h3-5,11-14H,2,6-10H2,1H3/t11-,12+,13-,14+
• InChIKey: VPOHKZIOCIZAEV-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-2-carboxylate
• IUPAC传统名: ethyl 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]pyridine-2-carboxylate
• 别名: ethyl 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-2-pyridinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.226663
• LogD (pH = 7.4): 3.231052
• Log P: 3.2311082
• 摩尔折射率: 81.6231 cm^3
• 极化性: 31.227217 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4