methyl 2-{4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-2-methoxyphenoxy}acetate

• ChemBase编号: 832366
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1(C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1)Cc1cc(c(OCC(=O)OC)cc1)OC
• Canonical SMILES: COC(=O)COc1ccc(cc1OC)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C20H27NO4/c1-23-19-7-13(3-6-18(19)25-12-20(22)24-2)9-21-10-16-14-4-5-15(8-14)17(16)11-21/h3,6-7,14-17H,4-5,8-12H2,1-2H3/t14-,15+,16-,17+
• InChIKey: IPJZLAJLSRSPTM-WNKDZCFJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-2-methoxyphenoxy}acetate
• IUPAC传统名: methyl 2-{4-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-2-methoxyphenoxy}acetate
• 别名: methyl {4-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-2-methoxyphenoxy}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9340952
• LogD (pH = 7.4): 0.35394883
• Log P: 2.4500756
• 摩尔折射率: 94.9588 cm^3
• 极化性: 37.568356 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.93
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7