(1S,5R)-3-[(5-ethylpyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 780720
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ncc(cc1)CC)Cc1ncsc1
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H24N4OS/c1-2-14-3-5-16(20-7-14)9-22-8-15-4-6-18(11-22)23(19(15)24)10-17-12-25-13-21-17/h3,5,7,12-13,15,18H,2,4,6,8-11H2,1H3/t15-,18+/m0/s1
• InChIKey: JNQSQOHLTNPJNA-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-ethylpyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-ethylpyridin-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-ethylpyridin-2-yl)methyl]-6-(1,3-thiazol-4-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): 0.6596978
• LogD (pH = 7.4): 1.8652962
• Log P: 1.9588397
• 摩尔折射率: 98.4073 cm^3
• 极化性: 38.25479 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5