(1R,5R)-6-(1-hydroxynaphthalene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 695704
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2c(c3c(cc2)cccc3)O)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1O)cccc2)N(C)C
• InChI: InChI=1S/C21H25N3O3/c1-22(2)21(27)23-11-14-7-9-16(13-23)24(12-14)20(26)18-10-8-15-5-3-4-6-17(15)19(18)25/h3-6,8,10,14,16,25H,7,9,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: UHFFALYLFQZMFU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-hydroxynaphthalene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(1-hydroxynaphthalene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(1-hydroxy-2-naphthoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7841225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3628213
• LogD (pH = 7.4): 2.216305
• Log P: 2.3650563
• 摩尔折射率: 103.9737 cm^3
• 极化性: 40.571465 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.21
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 1