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

• ChemBase编号: 355951
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1c(ncc1)C)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)noc1C)CN(C2)CCCn1ccnc1C
• InChI: InChI=1S/C20H29N5O2/c1-14-19(15(2)27-22-14)13-25-18-6-5-17(20(25)26)11-23(12-18)8-4-9-24-10-7-21-16(24)3/h7,10,17-18H,4-6,8-9,11-13H2,1-3H3/t17-,18+/m0/s1
• InChIKey: DULLJXQYDRIVQC-ZWKOTPCHSA-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-(2-methyl-1H-imidazol-1-yl)propyl]-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-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): -3.1648214
• LogD (pH = 7.4): -0.83829457
• Log P: 0.4577406
• 摩尔折射率: 104.5752 cm^3
• 极化性: 39.479874 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.5
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 6