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

• ChemBase编号: 569229
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H32N4O/c1-26(2)22-9-5-19(6-10-22)8-12-24(29)28-17-21-7-11-23(28)18-27(16-21)15-20-4-3-13-25-14-20/h3-6,9-10,13-14,21,23H,7-8,11-12,15-18H2,1-2H3/t21-,23+/m0/s1
• InChIKey: HZCSNAGITBTHKY-JTHBVZDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2368137
• LogD (pH = 7.4): 2.0906239
• Log P: 2.7280226
• 摩尔折射率: 118.338 cm^3
• 极化性: 45.390125 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.11
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6