(1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 748248
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1([C@H]2CN(Cc3onc(c3)CC)C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-2-16-9-19(24-21-16)14-22-10-15-6-7-18(13-22)23(11-15)12-17-5-3-4-8-20-17/h3-5,8-9,15,18H,2,6-7,10-14H2,1H3/t15-,18+/m0/s1
• InChIKey: DTCXRPNENFYOHB-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3-ethyl-5-isoxazolyl)methyl]-6-(2-pyridinylmethyl)-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): -0.90797406
• LogD (pH = 7.4): 1.0378833
• Log P: 2.0365734
• 摩尔折射率: 94.9436 cm^3
• 极化性: 36.773067 Å^3
• 极化表面积: 45.4 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: 0.93
• LOG S: -0.07
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5