(1S,5R)-N-(3-methoxyphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 794036
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: COc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H23N3O2/c1-18-9-12-6-7-14(11-18)19(10-12)16(20)17-13-4-3-5-15(8-13)21-2/h3-5,8,12,14H,6-7,9-11H2,1-2H3,(H,17,20)/t12-,14+/m0/s1
• InChIKey: BHHUHYARSNZVID-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-methoxyphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-methoxyphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-(3-methoxyphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.975663
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2673011
• LogD (pH = 7.4): 0.48857754
• Log P: 1.5842973
• 摩尔折射率: 83.7258 cm^3
• 极化性: 31.8205 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.04
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2