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

• ChemBase编号: 858642
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-20(2)19(24)13-21-9-15-4-6-16(12-21)22(11-15)10-14-5-7-18(25-3)17(23)8-14/h5,7-8,15-16,23H,4,6,9-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: UPPOBCBDLBRTHX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(3-hydroxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(3-hydroxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(3-hydroxy-4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 9.870905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8845872
• LogD (pH = 7.4): -0.101378396
• Log P: 0.8228735
• 摩尔折射率: 98.6165 cm^3
• 极化性: 38.351494 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 0.4
• LOG S: -2.08
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5