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

• ChemBase编号: 771434
• 分子式: C16H17ClN4OS
• 平均质量: 348.85038
• 单一同位素质量: 348.08115986
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(cc3)Cl)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Clc1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H17ClN4OS/c17-12-2-4-15(18-5-12)20-6-11-1-3-14(8-20)21(16(11)22)7-13-9-23-10-19-13/h2,4-5,9-11,14H,1,3,6-8H2/t11-,14+/m0/s1
• InChIKey: QYBJPWCVPNQAPC-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-chloropyridin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chloropyridin-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(5-chloro-2-pyridinyl)-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): 2.2519965
• LogD (pH = 7.4): 2.284101
• Log P: 2.284527
• 摩尔折射率: 90.2915 cm^3
• 极化性: 34.35748 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.86
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3