(1R,5R)-6-(4-hydroxy-3-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 707420
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4/c1-19(2)18(24)20-9-12-4-6-14(11-20)21(10-12)17(23)13-5-7-15(22)16(8-13)25-3/h5,7-8,12,14,22H,4,6,9-11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: UPBMFZKXSNUSLO-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(4-hydroxy-3-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(4-hydroxy-3-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(4-hydroxy-3-methoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.942517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56775206
• LogD (pH = 7.4): 0.55572057
• Log P: 0.56790835
• 摩尔折射率: 93.9867 cm^3
• 极化性: 35.636646 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.58
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2