3-(5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 362700
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3sc(C#CCO)cc3)C[C@H](C1)CC2
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H23N3O2S/c25-11-3-4-18-8-9-19(27-18)15-23-12-16-6-7-17(23)14-24(13-16)21(26)20-5-1-2-10-22-20/h1-2,5,8-10,16-17,25H,6-7,11-15H2/t16-,17-/m1/s1
• InChIKey: JSODDCBWFJCHGA-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(1R*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09576351
• LogD (pH = 7.4): 1.816667
• Log P: 2.33291
• 摩尔折射率: 104.0068 cm^3
• 极化性: 40.36763 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.29
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5