3-amino-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase编号: 683762
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC(c2cc(c(cc2)OC)OC)N)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)N
• InChI: InChI=1S/C20H28N2O3/c1-24-18-6-5-14(8-19(18)25-2)17(21)9-20(23)22-10-15-12-3-4-13(7-12)16(15)11-22/h5-6,8,12-13,15-17H,3-4,7,9-11,21H2,1-2H3/t12-,13+,15-,16+,17?
• InChIKey: KDARUNOWLKRVEN-JIUPGLBESA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC传统名: 3-amino-1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
• 别名: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-1-(3,4-dimethoxyphenyl)-3-oxo-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3363463
• LogD (pH = 7.4): 0.21050537
• Log P: 1.4257425
• 摩尔折射率: 96.1056 cm^3
• 极化性: 38.008446 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 2.6
• LOG S: -3.93
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5