4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethyl-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 393766
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C20H33N5O/c1-23(2)20-21-18-7-5-4-6-17(18)19(22-20)25-13-15-8-9-16(14-25)24(12-15)10-11-26-3/h15-16H,4-14H2,1-3H3/t15-,16-/m1/s1
• InChIKey: MAXSSLFRXLNANV-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8422806
• LogD (pH = 7.4): 1.9680107
• Log P: 3.2354672
• 摩尔折射率: 107.8124 cm^3
• 极化性: 40.154213 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.9
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5