2-amino-2-methyl-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 639704
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)C(N)(C)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(C(N)(C)C)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-20(2,21)19(24)23-14-17-10-11-18(23)15-22(13-17)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,17-18H,6,9-15,21H2,1-2H3/t17-,18+/m0/s1
• InChIKey: SIUXFBLTFNDDLP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 2-amino-2-methyl-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 2-methyl-1-oxo-1-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4595146
• LogD (pH = 7.4): -0.34457123
• Log P: 2.3693728
• 摩尔折射率: 98.6663 cm^3
• 极化性: 38.855087 Å^3
• 极化表面积: 49.57 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.07
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5