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

• ChemBase编号: 786352
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2n(c1)cccc2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)Cc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-14-19(15(2)28-23-14)13-26-18-7-6-16(21(26)27)9-24(12-18)10-17-11-25-8-4-3-5-20(25)22-17/h3-5,8,11,16,18H,6-7,9-10,12-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: DNOCTDWOHZZLKH-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-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-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): -0.41933203
• LogD (pH = 7.4): 0.8437177
• Log P: 0.9600378
• 摩尔折射率: 107.2974 cm^3
• 极化性: 40.246044 Å^3
• 极化表面积: 66.88 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: 1.19
• LOG S: -2.98
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 4