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

• ChemBase编号: 564356
• 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)CC1CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H30N4O/c1-24-14-19-20-7-17(8-21-19)10-22-9-16-5-6-18(13-22)23(12-16)11-15-3-2-4-15/h7-8,15-16,18H,2-6,9-14H2,1H3/t16-,18+/m0/s1
• InChIKey: PRWANDLOONGQCR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-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): -1.7894278
• LogD (pH = 7.4): 0.342059
• Log P: 1.8257823
• 摩尔折射率: 96.7573 cm^3
• 极化性: 37.715446 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: 1.12
• LOG S: -1.56
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6