(1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 535358
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)C[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C19H30N4O/c1-12-18(13(2)24-21-12)10-22-7-14-3-4-15(9-22)23(8-14)11-19-16-5-20-6-17(16)19/h14-17,19-20H,3-11H2,1-2H3/t14-,15+,16-,17+,19+/m0/s1
• InChIKey: VBIGHTCLRHISHE-HTBDUDNFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.739638
• LogD (pH = 7.4): -4.2892227
• Log P: 0.5087666
• 摩尔折射率: 96.5688 cm^3
• 极化性: 37.27838 Å^3
• 极化表面积: 44.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.15
• 极化表面积: 44.54 Å^2
• 可自由旋转的化学键: 4