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

• ChemBase编号: 621677
• 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)c1ccccc1)N1CCC2CC1)C(=O)C(OC)(C)C
• Canonical SMILES: COC(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-20(2,24-3)19(23)22-13-16(14-7-5-4-6-8-14)18-17(22)15-9-11-21(18)12-10-15/h4-8,15-18H,9-13H2,1-3H3/t16-,17+,18+/m0/s1
• InChIKey: PAKKSYUKGRECKY-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-methyl-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 2-methoxy-2-methyl-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: (3R*,3aR*,7aR*)-1-(2-methoxy-2-methylpropanoyl)-3-phenyloctahydro-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): -0.43334335
• LogD (pH = 7.4): 1.3406032
• Log P: 2.1814508
• 摩尔折射率: 94.9682 cm^3
• 极化性: 37.35082 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3