(1S,5R)-6-(4-chlorobenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 789104
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: N1(C(=O)c2ccc(cc2)Cl)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H20ClN3OS/c19-15-4-2-14(3-5-15)18(23)22-8-13-1-6-17(22)10-21(7-13)9-16-11-24-12-20-16/h2-5,11-13,17H,1,6-10H2/t13-,17+/m0/s1
• InChIKey: ZJHHAFJGQAITMS-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chlorobenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chlorobenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(4-chlorobenzoyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6976249
• LogD (pH = 7.4): 2.703276
• Log P: 2.7572265
• 摩尔折射率: 96.9049 cm^3
• 极化性: 37.218952 Å^3
• 极化表面积: 36.44 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: 1.61
• LOG S: -3.21
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3