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

• ChemBase编号: 583041
• 分子式: C16H20ClN5OS
• 平均质量: 365.8809
• 单一同位素质量: 365.10770897
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCn1ncc(c1)Cl)Cc1ncsc1
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H20ClN5OS/c17-13-5-19-21(7-13)4-3-20-6-12-1-2-15(9-20)22(16(12)23)8-14-10-24-11-18-14/h5,7,10-12,15H,1-4,6,8-9H2/t12-,15+/m0/s1
• InChIKey: MWMWDAFNWVCKKJ-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-chloropyrazol-1-yl)ethyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-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): -0.40529633
• LogD (pH = 7.4): 1.0532901
• Log P: 1.2462026
• 摩尔折射率: 104.6288 cm^3
• 极化性: 36.09303 Å^3
• 极化表面积: 54.26 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: 1.16
• LOG S: -2.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5