(1S,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 651689
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(Cc2c(cc3c(c2)CCC3)OC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc2CCCc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C22H29N3OS/c1-26-22-8-18-4-2-3-17(18)7-19(22)11-25-10-16-5-6-21(25)13-24(9-16)12-20-14-27-15-23-20/h7-8,14-16,21H,2-6,9-13H2,1H3/t16-,21+/m0/s1
• InChIKey: XGFSOXPTGODMCK-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• LOG S: -3.4
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.83

JChem

• 摩尔折射率: 111.1154 cm^3
• 极化性: 43.016945 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.717045
• LogD (pH = 7.4): 2.4749658
• Log P: 3.6466005