methyl 2-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-ylmethyl]-4-(pyrimidin-5-yl)phenoxy}acetate

• ChemBase编号: 632985
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(Cc2cc(c3cncnc3)ccc2OCC(=O)OC)C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1
• Canonical SMILES: COC(=O)COc1ccc(cc1CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)c1cncnc1
• InChI: InChI=1S/C23H27N3O3/c1-28-23(27)13-29-22-5-4-15(19-8-24-14-25-9-19)6-18(22)10-26-11-20-16-2-3-17(7-16)21(20)12-26/h4-6,8-9,14,16-17,20-21H,2-3,7,10-13H2,1H3/t16-,17+,20-,21+
• InChIKey: OGUGLLZRSFXRCT-ALFLXDJESA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-4-(pyrimidin-5-yl)phenoxy}acetate
• IUPAC传统名: methyl 2-{2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-ylmethyl]-4-(pyrimidin-5-yl)phenoxy}acetate
• 别名: methyl [2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylmethyl]-4-(5-pyrimidinyl)phenoxy]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.079739
• LogD (pH = 7.4): 0.114134684
• Log P: 2.331462
• 摩尔折射率: 110.2961 cm^3
• 极化性: 44.206238 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.85
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7