(1S,5R)-6-(cyclopropylmethyl)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 456919
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1([C@H]2CN(Cc3cnc(nc3)N3CCOCC3)C[C@@H](C1)CC2)CC1CC1
• Canonical SMILES: O1CCN(CC1)c1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H31N5O/c1-2-16(1)13-25-14-17-3-4-19(25)15-23(11-17)12-18-9-21-20(22-10-18)24-5-7-26-8-6-24/h9-10,16-17,19H,1-8,11-15H2/t17-,19+/m0/s1
• InChIKey: TVDWMLRKZGGGTO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8438284
• LogD (pH = 7.4): 0.22136842
• Log P: 1.7572447
• 摩尔折射率: 104.5276 cm^3
• 极化性: 39.969456 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.91
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5