(1S,5R)-3-methyl-N-(4-phenoxyphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 377541
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-23-13-16-7-10-18(15-23)24(14-16)21(25)22-17-8-11-20(12-9-17)26-19-5-3-2-4-6-19/h2-6,8-9,11-12,16,18H,7,10,13-15H2,1H3,(H,22,25)/t16-,18+/m0/s1
• InChIKey: LLPSEWXMRWDFLW-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.852618
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3777538
• LogD (pH = 7.4): 2.1311932
• Log P: 3.2422557
• 摩尔折射率: 103.5034 cm^3
• 极化性: 39.63205 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.51
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3