(1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 610760
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1cccnc1N
• InChI: InChI=1S/C17H21N5OS/c18-16-12(2-1-5-19-16)6-21-7-13-3-4-15(9-21)22(17(13)23)8-14-10-24-11-20-14/h1-2,5,10-11,13,15H,3-4,6-9H2,(H2,18,19)/t13-,15+/m0/s1
• InChIKey: RQPIIKHTOQAXNX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-aminopyridin-3-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-amino-3-pyridinyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2820271
• LogD (pH = 7.4): 0.3667421
• Log P: 0.6849093
• 摩尔折射率: 94.3012 cm^3
• 极化性: 35.804653 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.92
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4