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

• ChemBase编号: 418846
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N2O2/c1-14-3-5-15(6-4-14)17-13-22(18(23)9-12-24-2)19-16-7-10-21(11-8-16)20(17)19/h3-6,16-17,19-20H,7-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: CYVBVVYAWOOLJM-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.92740446
• LogD (pH = 7.4): 0.8273325
• Log P: 1.9303548
• 摩尔折射率: 95.5016 cm^3
• 极化性: 37.272835 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.92
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4