(1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 788659
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3sc(nc3CC)C)C[C@H](C1)CC2
• Canonical SMILES: CCc1nc(sc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C20H26N4OS/c1-3-18-19(26-14(2)22-18)13-23-10-15-6-7-17(23)12-24(11-15)20(25)16-5-4-8-21-9-16/h4-5,8-9,15,17H,3,6-7,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: LBRAIONZGGRERA-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridinylcarbonyl)-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): -0.55406296
• LogD (pH = 7.4): 1.2157396
• Log P: 1.9414476
• 摩尔折射率: 103.9086 cm^3
• 极化性: 39.797142 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: 1.34
• LOG S: -3.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4