2-[(1S,5R)-6-[2-(3,4-dimethylphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 745112
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-16-5-8-20(11-17(16)2)26-10-9-24-13-18-6-7-19(24)14-23(12-18)15-21(25)22(3)4/h5,8,11,18-19H,6-7,9-10,12-15H2,1-4H3/t18-,19+/m0/s1
• InChIKey: SQKMFLZQNBPSPZ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(3,4-dimethylphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(3,4-dimethylphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[2-(3,4-dimethylphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7185907
• LogD (pH = 7.4): 1.0285628
• Log P: 2.3966603
• 摩尔折射率: 106.1944 cm^3
• 极化性: 41.280975 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6