(1R,5R)-6-(cyclopropylmethyl)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 567718
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)c2c(nc(n1)C)onc2C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C18H25N5O/c1-11-16-17(19-12(2)20-18(16)24-21-11)23-9-14-5-6-15(10-23)22(8-14)7-13-3-4-13/h13-15H,3-10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: RGBXXIFTKUGQAC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 极化性: 35.650208 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80908984
• LogD (pH = 7.4): 0.6414036
• Log P: 2.645044
• 摩尔折射率: 94.2161 cm^3

Provided by Chembridge

• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.52