(1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 345775
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H25N3OS/c25-21(18-6-5-16-2-1-3-17(16)8-18)24-10-15-4-7-20(24)12-23(9-15)11-19-13-26-14-22-19/h5-6,8,13-15,20H,1-4,7,9-12H2/t15-,20+/m0/s1
• InChIKey: MHYJFGSCSKAJIG-MGPUTAFESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-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): 2.057273
• LogD (pH = 7.4): 3.1010106
• Log P: 3.1608672
• 摩尔折射率: 104.9813 cm^3
• 极化性: 39.966778 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: 1.97
• LOG S: -3.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3