(1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 717988
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(cc3)N)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H21N5O2/c20-17-7-5-13(9-22-17)18(25)23-10-14-4-6-16(12-23)24(19(14)26)11-15-3-1-2-8-21-15/h1-3,5,7-9,14,16H,4,6,10-12H2,(H2,20,22)/t14-,16+/m0/s1
• InChIKey: UEXWQCRTEOHUBP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(6-aminopyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(6-amino-3-pyridinyl)carbonyl]-6-(2-pyridinylmethyl)-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): -0.037290003
• LogD (pH = 7.4): 0.16187371
• Log P: 0.16503972
• 摩尔折射率: 97.265 cm^3
• 极化性: 36.600998 Å^3
• 极化表面积: 92.42 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: -0.39
• LOG S: -1.44
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3