(1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 756520
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@@H]3[C@@H]4[C@H]3CNC4)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C19H28N4O2/c1-11-17(12(2)25-21-11)10-23-14-4-3-13(19(23)24)7-22(8-14)9-18-15-5-20-6-16(15)18/h13-16,18,20H,3-10H2,1-2H3/t13-,14+,15-,16+,18+/m0/s1
• InChIKey: NGVHBHSJEBJBNM-IMSKVBIZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.6163344
• LogD (pH = 7.4): -4.930536
• Log P: -0.15076941
• 摩尔折射率: 96.242 cm^3
• 极化性: 36.974464 Å^3
• 极化表面积: 61.61 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: 0.28
• LOG S: -3.26
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4