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

• ChemBase编号: 652938
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c1-21-8-11-5-6-14(10-21)22(9-11)15(23)20-13-4-2-3-12(7-13)16(17,18)19/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,20,23)/t11-,14+/m0/s1
• InChIKey: NDLMUCPEONIUPU-SMDDNHRTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.139442
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23156285
• LogD (pH = 7.4): 1.5243559
• Log P: 2.619817
• 摩尔折射率: 83.2363 cm^3
• 极化性: 30.385664 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.13
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2