(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 445768
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCCn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H31N5O/c1-15-9-21-25(10-15)8-4-7-24-12-18-5-6-19(24)13-23(11-18)14-20-16(2)22-26-17(20)3/h9-10,18-19H,4-8,11-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: DOJYNWQSTHSYJG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[3-(4-methylpyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.763179
• LogD (pH = 7.4): -0.2550919
• Log P: 1.8302872
• 摩尔折射率: 116.5544 cm^3
• 极化性: 39.77137 Å^3
• 极化表面积: 50.33 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: 1.81
• LOG S: -2.34
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6