(1S,5R)-3-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 714471
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)nc(nc2c1CCCC2)N
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H27N5O2/c1-25-9-8-23-13-7-6-12(17(23)24)10-22(11-13)16-14-4-2-3-5-15(14)20-18(19)21-16/h12-13H,2-11H2,1H3,(H2,19,20,21)/t12-,13+/m0/s1
• InChIKey: GHYRJJMVUVCFSD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.691282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.039574504
• LogD (pH = 7.4): 1.2827145
• Log P: 1.6389613
• 摩尔折射率: 97.7574 cm^3
• 极化性: 36.18674 Å^3
• 极化表面积: 84.58 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: 1.41
• LOG S: -2.92
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4