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

• ChemBase编号: 768865
• 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)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C20H26N4OS/c1-3-18-19(26-14(2)22-18)20(25)24-12-16-4-5-17(24)13-23(11-16)10-15-6-8-21-9-7-15/h6-9,16-17H,3-5,10-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: LYQMRRLRGDZMIM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-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): -0.14546224
• LogD (pH = 7.4): 1.530321
• Log P: 1.9414476
• 摩尔折射率: 103.9086 cm^3
• 极化性: 39.811897 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4