(1R,5S,8R)-N,N-dimethyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 789347
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: c1(ncc(s1)CN1C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)N1CCCC1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(s1)N1CCCC1)C
• InChI: InChI=1S/C17H28N4S/c1-19(2)16-13-5-6-14(16)11-20(10-13)12-15-9-18-17(22-15)21-7-3-4-8-21/h9,13-14,16H,3-8,10-12H2,1-2H3/t13-,14+,16+
• InChIKey: YZNCXOSMCISOMW-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N,N-dimethyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-N,N-dimethyl-3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4140656
• LogD (pH = 7.4): -0.6003596
• Log P: 2.4256935
• 摩尔折射率: 93.5178 cm^3
• 极化性: 35.880302 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.41
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4