3-[4-(dimethylamino)phenyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 482299
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H33N3O/c1-4-13-23-14-18-7-11-20(23)16-24(15-18)21(25)12-8-17-5-9-19(10-6-17)22(2)3/h5-6,9-10,18,20H,4,7-8,11-16H2,1-3H3/t18-,20-/m1/s1
• InChIKey: GAKOAAOKNNNBPW-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: N,N-dimethyl-4-{3-oxo-3-[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]propyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.24703497
• LogD (pH = 7.4): 1.4000444
• Log P: 3.1005523
• 摩尔折射率: 105.1549 cm^3
• 极化性: 40.381153 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.97
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6