N,N-dimethyl-2-[(1S,5R)-6-[4-(propan-2-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 367294
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)27-19-9-6-17(7-10-19)21(26)24-12-16-5-8-18(24)13-23(11-16)14-20(25)22(3)4/h6-7,9-10,15-16,18H,5,8,11-14H2,1-4H3/t16-,18+/m0/s1
• InChIKey: VEQFTOADHFWKAN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[4-(propan-2-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(4-isopropoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(4-isopropoxybenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2392216
• LogD (pH = 7.4): 1.2257609
• Log P: 1.4225485
• 摩尔折射率: 106.1321 cm^3
• 极化性: 40.89771 Å^3

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.54