(1S,5R)-3-benzyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 788977
• 分子式: C22H30N4S
• 平均质量: 382.5654
• 单一同位素质量: 382.21911798
• SMILES: c1(ncc(s1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C22H30N4S/c1-2-6-18(7-3-1)13-24-14-19-8-9-20(16-24)26(15-19)17-21-12-23-22(27-21)25-10-4-5-11-25/h1-3,6-7,12,19-20H,4-5,8-11,13-17H2/t19-,20+/m0/s1
• InChIKey: BMSJKOAIGRRVMK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5306663
• LogD (pH = 7.4): 2.7300324
• Log P: 4.0456448
• 摩尔折射率: 113.5202 cm^3
• 极化性: 43.637756 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.77
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5