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

• ChemBase编号: 652259
• 分子式: C21H29N5S
• 平均质量: 383.55346
• 单一同位素质量: 383.21436695
• SMILES: c1(ncc(s1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C21H29N5S/c1-2-8-22-18(5-1)14-24-12-17-6-7-19(15-24)26(13-17)16-20-11-23-21(27-20)25-9-3-4-10-25/h1-2,5,8,11,17,19H,3-4,6-7,9-10,12-16H2/t17-,19+/m0/s1
• InChIKey: MWBGMXKYTGAPTK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(pyridin-2-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15421443
• LogD (pH = 7.4): 1.8612636
• Log P: 2.9094443
• 摩尔折射率: 110.8411 cm^3
• 极化性: 42.732693 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -0.2
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5