(1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 677646
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c21-14-7-11-3-4-12(8-17-14)20(11)16(22)13-9-18-15(23-13)10-19-5-1-2-6-19/h9,11-12H,1-8,10H2,(H,17,21)/t11-,12+/m1/s1
• InChIKey: ZUCZAPKXLGNWMB-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.36835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.082712
• LogD (pH = 7.4): -0.08449214
• Log P: -0.031632714
• 摩尔折射率: 87.7483 cm^3
• 极化性: 33.66911 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3