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

• ChemBase编号: 422141
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN(C3CCCC3)C)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CN(C1CCCC1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H28N4O2S/c1-21(16-4-2-3-5-16)11-18(24)22-8-14-6-7-17(10-22)23(19(14)25)9-15-12-26-13-20-15/h12-14,16-17H,2-11H2,1H3/t14-,17+/m0/s1
• InChIKey: YCFDDDYUUYKIEO-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[cyclopentyl(methyl)amino]acetyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[cyclopentyl(methyl)amino]acetyl}-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(N-cyclopentyl-N-methylglycyl)-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): -1.9640454
• LogD (pH = 7.4): -0.20765705
• Log P: 0.8856717
• 摩尔折射率: 100.945 cm^3
• 极化性: 39.35584 Å^3
• 极化表面积: 56.75 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: 0.85
• LOG S: -2.67
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5