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

• ChemBase编号: 404298
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O/c1-13-7-9-20-18(21-13)22-10-14-5-6-16(12-22)23(17(14)24)11-15-4-2-3-8-19-15/h2-4,7-9,14,16H,5-6,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QTFKMEVZTZGIMM-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylpyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylpyrimidin-2-yl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-methylpyrimidin-2-yl)-6-(pyridin-2-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: 0
• LogD (pH = 5.5): 1.2789797
• LogD (pH = 7.4): 1.3134291
• Log P: 1.3138778
• 摩尔折射率: 91.1666 cm^3
• 极化性: 34.62337 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.45
• LOG S: -1.5
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3