2-methoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 628892
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O3/c1-23-12-17(22)21-11-16(13-3-5-15(24-2)6-4-13)19-18(21)14-7-9-20(19)10-8-14/h3-6,14,16,18-19H,7-12H2,1-2H3/t16-,18+,19+/m0/s1
• InChIKey: KRWWGXSLZIKLIJ-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-(methoxyacetyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 19.781923
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5828955
• LogD (pH = 7.4): 0.19086078
• Log P: 1.0222493
• 摩尔折射率: 92.2242 cm^3
• 极化性: 36.184868 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.32
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4