2-methoxy-1-(4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 860020
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)COC)CC3)cccc2)[C@H]2C[C@H](N(C2)C)C1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)N1C[C@@H]2C[C@H]1CN2C
• InChI: InChI=1S/C21H29N3O4/c1-22-12-16-11-15(22)13-24(16)21(26)18-5-3-4-6-19(18)28-17-7-9-23(10-8-17)20(25)14-27-2/h3-6,15-17H,7-14H2,1-2H3/t15-,16-/m0/s1
• InChIKey: GVESDIRKKDKZIZ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: (1S*,4S*)-2-(2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}benzoyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7409629
• LogD (pH = 7.4): -0.20142096
• Log P: 0.048234414
• 摩尔折射率: 105.8556 cm^3
• 极化性: 40.886135 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.42
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5