(1S,5R)-3-{[4-(2-aminoethyl)phenyl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 520224
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(cc1)CCN)Cc1ncsc1
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C20H26N4OS/c21-8-7-15-1-3-16(4-2-15)9-23-10-17-5-6-19(12-23)24(20(17)25)11-18-13-26-14-22-18/h1-4,13-14,17,19H,5-12,21H2/t17-,19+/m0/s1
• InChIKey: IZDFRLOIUXLUQO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[4-(2-aminoethyl)phenyl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{[4-(2-aminoethyl)phenyl]methyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(2-aminoethyl)benzyl]-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: 1
• LogD (pH = 5.5): -4.047844
• LogD (pH = 7.4): -1.5670503
• Log P: 1.5514798
• 摩尔折射率: 104.6726 cm^3
• 极化性: 40.672615 Å^3
• 极化表面积: 62.46 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: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.52
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 6