(1R,5R)-3-(4-cyclopentylpyrimidin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 524883
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)nc(C2CCCC2)ccn1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-24-11-10-22-12-15-6-7-17(22)14-23(13-15)19-20-9-8-18(21-19)16-4-2-3-5-16/h8-9,15-17H,2-7,10-14H2,1H3/t15-,17-/m1/s1
• InChIKey: DALZLOOGDBZUMV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-cyclopentylpyrimidin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-cyclopentylpyrimidin-2-yl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(4-cyclopentylpyrimidin-2-yl)-6-(2-methoxyethyl)-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): 0.15018867
• LogD (pH = 7.4): 1.9057769
• Log P: 3.0070994
• 摩尔折射率: 97.2046 cm^3
• 极化性: 37.254116 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: 3.47
• LOG S: -3.56
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5