(1R,5R)-6-(cyclopropylmethyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 675842
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: N1(c2cc(C3CC3)ncn2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: c1nc(cc(n1)C1CC1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H26N4/c1-2-13(1)8-21-9-14-3-6-16(21)11-22(10-14)18-7-17(15-4-5-15)19-12-20-18/h7,12-16H,1-6,8-11H2/t14-,16-/m1/s1
• InChIKey: IXUQLNDWHXWMBL-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(6-cyclopropylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6300911
• LogD (pH = 7.4): 0.9148394
• Log P: 2.8611863
• 摩尔折射率: 89.2686 cm^3
• 极化性: 33.988884 Å^3
• 极化表面积: 32.26 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: 2.73
• LOG S: -2.7
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4