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

• ChemBase编号: 444371
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(nccc2)cc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H22N4OS/c26-21-17-4-5-19(25(21)11-18-13-27-14-23-18)12-24(10-17)9-15-3-6-20-16(8-15)2-1-7-22-20/h1-3,6-8,13-14,17,19H,4-5,9-12H2/t17-,19+/m0/s1
• InChIKey: IUGMFILXHISJBX-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(quinolin-6-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(quinolin-6-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(quinolin-6-ylmethyl)-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): -0.30678487
• LogD (pH = 7.4): 1.4785328
• Log P: 2.2947047
• 摩尔折射率: 105.3655 cm^3
• 极化性: 42.15619 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4