2-[(1S,5R)-6-[(6-methoxy-2H-chromen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 598946
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)CC1=Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H31N3O3/c1-23(2)22(26)14-24-10-16-4-5-19(13-24)25(11-16)12-17-8-18-9-20(27-3)6-7-21(18)28-15-17/h6-9,16,19H,4-5,10-15H2,1-3H3/t16-,19+/m0/s1
• InChIKey: LSKLTVNYKCPPIN-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7246745
• LogD (pH = 7.4): 0.05663908
• Log P: 1.2259815
• 摩尔折射率: 111.2128 cm^3
• 极化性: 43.05159 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.09
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5