1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 853535
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCc3cnccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CCc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c1-15-20(16(2)27-23-15)14-24-11-18-5-7-19(13-24)25(12-18)21(26)8-6-17-4-3-9-22-10-17/h3-4,9-10,18-19H,5-8,11-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: BXLPLJSCLXJELY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[3-(3-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1218483
• LogD (pH = 7.4): 0.71418095
• Log P: 1.3154556
• 摩尔折射率: 105.0926 cm^3
• 极化性: 40.065037 Å^3

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.8