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

• ChemBase编号: 795531
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ncccc3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O3/c1-14-19(15(2)28-23-14)13-25-18-8-6-16(21(25)27)11-24(12-18)20(26)9-7-17-5-3-4-10-22-17/h3-5,10,16,18H,6-9,11-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: UIDZMRCPJSVOEK-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-[3-(pyridin-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[3-(pyridin-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[3-(2-pyridinyl)propanoyl]-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): 0.48363337
• LogD (pH = 7.4): 0.52921987
• Log P: 0.5298356
• 摩尔折射率: 104.342 cm^3
• 极化性: 39.777534 Å^3
• 极化表面积: 79.54 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: 0.66
• LOG S: -1.25
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5