2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one

• ChemBase编号: 528481
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: N1(C(=O)Cc2nc(sc2)C)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C14H21N3OS/c1-10-15-11(9-19-10)7-14(18)17-6-5-12-3-4-13(8-17)16(12)2/h9,12-13H,3-8H2,1-2H3/t12-,13+/m0/s1
• InChIKey: WRICOGZHUIPULW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]ethanone
• 别名: (1R*,6S*)-9-methyl-3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2755237
• LogD (pH = 7.4): -0.6226325
• Log P: 0.8515224
• 摩尔折射率: 76.0552 cm^3
• 极化性: 29.567371 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2