2-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-3-amine

• ChemBase编号: 649631
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(ccs1)N
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1sccc1N
• InChI: InChI=1S/C19H21N3O2S/c20-16-8-9-25-17(16)19(24)22-11-13-6-7-15(22)12-21(10-13)18(23)14-4-2-1-3-5-14/h1-5,8-9,13,15H,6-7,10-12,20H2/t13-,15+/m0/s1
• InChIKey: HCYVAIVJOLDBCV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-3-amine
• IUPAC传统名: 2-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-3-amine
• 别名: (2-{[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-3-thienyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.503468
• LogD (pH = 7.4): 2.5034683
• Log P: 2.5034683
• 摩尔折射率: 99.3333 cm^3
• 极化性: 36.83079 Å^3
• 极化表面积: 66.64 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: 1.32
• LOG S: -2.92
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2