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

• ChemBase编号: 713815
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(c2cc(ncn2)COC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: COCc1ncnc(c1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H26N4O/c1-22-11-15-6-17(19-12-18-15)21-9-14-4-5-16(10-21)20(8-14)7-13-2-3-13/h6,12-14,16H,2-5,7-11H2,1H3/t14-,16-/m1/s1
• InChIKey: ZRZWFEAUVRVNCQ-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4203154
• LogD (pH = 7.4): 0.01725697
• Log P: 1.9072685
• 摩尔折射率: 88.3228 cm^3
• 极化性: 33.641197 Å^3
• 极化表面积: 41.49 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: 1.42
• LOG S: -1.61
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5