(1S,5R)-3-(4-aminopyridine-2-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 694478
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: N1(C(=O)c2cc(N)ccn2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C14H18N4O2/c1-17-11-3-2-9(13(17)19)7-18(8-11)14(20)12-6-10(15)4-5-16-12/h4-6,9,11H,2-3,7-8H2,1H3,(H2,15,16)/t9-,11+/m0/s1
• InChIKey: DRBKQKLAURAWRD-GXSJLCMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7247285
• LogD (pH = 7.4): -0.6331533
• Log P: -0.63184005
• 摩尔折射率: 74.646 cm^3
• 极化性: 27.929548 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.75
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 1