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

• ChemBase编号: 761549
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O/c1-20(2)17-8-4-15(5-9-17)7-11-19(23)22-13-16-6-10-18(22)14-21(3)12-16/h4-5,8-9,16,18H,6-7,10-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: DHZZVNCKBBJIBJ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.76
• LOG S: -3.86
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 95.8823 cm^3
• 极化性: 36.692146 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7732289
• LogD (pH = 7.4): 1.0746703
• Log P: 2.221222