(1S,5R)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 621837
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)COC)C[C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H30N4O/c1-15(2)6-7-23-12-16-4-5-18(23)13-22(10-16)11-17-8-20-19(14-24-3)21-9-17/h6,8-9,16,18H,4-5,7,10-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: ZMWHQPMVEVNNEM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-6-(3-methyl-2-buten-1-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): -1.3101369
• LogD (pH = 7.4): 0.85104704
• Log P: 1.9975047
• 摩尔折射率: 99.3325 cm^3
• 极化性: 38.207745 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.87
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6