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

• ChemBase编号: 557758
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1c(ncc1)C)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCCn1ccnc1C
• InChI: InChI=1S/C18H25N5OS/c1-14-19-5-8-22(14)7-2-6-21-9-15-3-4-17(11-21)23(18(15)24)10-16-12-25-13-20-16/h5,8,12-13,15,17H,2-4,6-7,9-11H2,1H3/t15-,17+/m0/s1
• InChIKey: UQTLGQDIHXKGAZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-methylimidazol-1-yl)propyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): -3.1775553
• LogD (pH = 7.4): -0.8565722
• Log P: 0.50252837
• 摩尔折射率: 98.0782 cm^3
• 极化性: 37.74913 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.24
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6