2-methoxy-1-(4-{4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 535904
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C25H34N2O4/c1-30-16-24(28)26-8-6-23(7-9-26)31-22-4-2-20(3-5-22)25(29)27-15-19-11-17-10-18(12-19)14-21(27)13-17/h2-5,17-19,21,23H,6-16H2,1H3/t17-,18+,19+,21-
• InChIKey: HGWORTXUIVHPGN-FSOBSUSHSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: (1R*,3S*,6R*,8S*)-4-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9941683
• LogD (pH = 7.4): 1.9941686
• Log P: 1.9941686
• 摩尔折射率: 118.6179 cm^3
• 极化性: 45.980995 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.18
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4