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

• ChemBase编号: 763821
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCOC
• Canonical SMILES: COCCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N2O3/c1-24-12-9-18(23)22-13-17(14-3-5-16(25-2)6-4-14)20-19(22)15-7-10-21(20)11-8-15/h3-6,15,17,19-20H,7-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: OUJAHLXEYNILFT-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4482315
• LogD (pH = 7.4): 0.3241047
• Log P: 1.2592621
• 摩尔折射率: 96.9236 cm^3
• 极化性: 38.02519 Å^3
• 极化表面积: 42.01 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: 2.17
• LOG S: -3.56
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5