(1S,5R)-6-(cyclopropylmethyl)-3-[6-(dimethylamino)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 698166
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(N(C)C)cnc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: CN(c1cncc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C17H25N5O/c1-20(2)15-7-18-8-16(19-15)21-10-13-5-6-14(11-21)22(17(13)23)9-12-3-4-12/h7-8,12-14H,3-6,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: HBMRSCXHXCFGQQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[6-(dimethylamino)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[6-(dimethylamino)pyrazin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[6-(dimethylamino)-2-pyrazinyl]-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): 1.4782039
• LogD (pH = 7.4): 1.4811136
• Log P: 1.4811507
• 摩尔折射率: 90.7151 cm^3
• 极化性: 33.789093 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4