2-[(1S,5R)-6-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 731377
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2cc(ccc2OC)C(C)C)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C22H35N3O2/c1-16(2)18-7-9-21(27-5)19(10-18)13-25-12-17-6-8-20(25)14-24(11-17)15-22(26)23(3)4/h7,9-10,16-17,20H,6,8,11-15H2,1-5H3/t17-,20+/m0/s1
• InChIKey: BJGGBXWTHGZZFH-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(5-isopropyl-2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(5-isopropyl-2-methoxybenzyl)-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): -0.4336106
• LogD (pH = 7.4): 1.3512589
• Log P: 2.537579
• 摩尔折射率: 110.8264 cm^3
• 极化性: 43.196484 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: -4.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6