2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 581798
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: c1(CC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)sc(nc1C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C19H29N3OS/c1-13(2)7-8-21-10-16-5-6-17(21)12-22(11-16)19(23)9-18-14(3)20-15(4)24-18/h7,16-17H,5-6,8-12H2,1-4H3/t16-,17-/m1/s1
• InChIKey: XINMGUNGHNKMLI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77140564
• LogD (pH = 7.4): 0.98725045
• Log P: 2.0755227
• 摩尔折射率: 99.9956 cm^3
• 极化性: 38.435875 Å^3
• 极化表面积: 36.44 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: 3.31
• LOG S: -4.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4