(1S,5R)-6-(2-propyl-1,3-thiazole-4-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 391741
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H26N4OS/c1-2-3-19-22-18(14-26-19)20(25)24-12-16-4-5-17(24)13-23(11-16)10-15-6-8-21-9-7-15/h6-9,14,16-17H,2-5,10-13H2,1H3/t16-,17+/m0/s1
• InChIKey: JLGUFYAINZAOSE-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-propyl-1,3-thiazole-4-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-propyl-1,3-thiazole-4-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-3-(4-pyridinylmethyl)-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): 0.20311323
• LogD (pH = 7.4): 1.9416273
• Log P: 2.508057
• 摩尔折射率: 103.762 cm^3
• 极化性: 39.890553 Å^3
• 极化表面积: 49.33 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: 1.08
• LOG S: -1.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5