N-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]thiophen-3-yl}acetamide

• ChemBase编号: 543567
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CC[C@H]2N([C@@H](C1)CC2)C
• InChI: InChI=1S/C15H21N3O2S/c1-10(19)16-13-6-8-21-14(13)15(20)18-7-5-11-3-4-12(9-18)17(11)2/h6,8,11-12H,3-5,7,9H2,1-2H3,(H,16,19)/t11-,12+/m0/s1
• InChIKey: BTKRYVOXFJBWHE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]thiophen-3-yl}acetamide
• IUPAC传统名: N-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]thiophen-3-yl}acetamide
• 别名: N-(2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.075876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1061245
• LogD (pH = 7.4): 0.66773444
• Log P: 1.5042409
• 摩尔折射率: 84.4796 cm^3
• 极化性: 31.549084 Å^3
• 极化表面积: 52.65 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: 1.45
• LOG S: -2.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2