3-methoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 605534
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCOC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O3/c1-23-10-9-19(22)21-13-16-3-6-17(21)14-20(12-16)11-15-4-7-18(24-2)8-5-15/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: UEKQSLNJKKKEMW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-methoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(3-methoxypropanoyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3212532
• LogD (pH = 7.4): 0.44453007
• Log P: 1.4639626
• 摩尔折射率: 94.3594 cm^3
• 极化性: 36.910297 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.19
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6