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

• ChemBase编号: 596123
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(cc3)Cl)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Clc1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21ClN4O2/c1-11-16(12(2)25-21-11)10-23-15-5-3-13(18(23)24)8-22(9-15)17-6-4-14(19)7-20-17/h4,6-7,13,15H,3,5,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QPEXTBBHNABIEB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-chloropyridin-2-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chloropyridin-2-yl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-chloro-2-pyridinyl)-6-[(3,5-dimethyl-4-isoxazolyl)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: 0
• LogD (pH = 5.5): 2.2073097
• LogD (pH = 7.4): 2.2393146
• Log P: 2.2397392
• 摩尔折射率: 96.7885 cm^3
• 极化性: 36.084583 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.43
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3