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

• ChemBase编号: 819146
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(ccc1)C)Cc1c(onc1C)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H26N4O2/c1-13-5-4-6-17(21-13)10-23-9-16-7-8-18(11-23)24(20(16)25)12-19-14(2)22-26-15(19)3/h4-6,16,18H,7-12H2,1-3H3/t16-,18+/m0/s1
• InChIKey: BJNVOZIHCVRHIO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(6-methylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[(6-methyl-2-pyridinyl)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): -0.2589421
• LogD (pH = 7.4): 0.9839747
• Log P: 1.087432
• 摩尔折射率: 99.8536 cm^3
• 极化性: 38.149193 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.36
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4