4-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 348712
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)c2cc(ncc2)N)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H21N5OS/c18-16-5-13(3-4-19-16)17(23)22-7-12-1-2-15(22)9-21(6-12)8-14-10-24-11-20-14/h3-5,10-12,15H,1-2,6-9H2,(H2,18,19)/t12-,15+/m0/s1
• InChIKey: LFZGMJUKSMYRCC-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: 4-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44128507
• LogD (pH = 7.4): 0.6467295
• Log P: 0.7010409
• 摩尔折射率: 94.9571 cm^3
• 极化性: 35.596634 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.83
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3