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

• ChemBase编号: 443946
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C14H22N4OS/c1-17-11-3-4-12(17)8-18(7-6-11)13(19)5-2-10-9-20-14(15)16-10/h9,11-12H,2-8H2,1H3,(H2,15,16)/t11-,12+/m0/s1
• InChIKey: ZJEOZZGSADQVTP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propan-1-one
• 别名: 4-{3-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-3-oxopropyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7127972
• LogD (pH = 7.4): -1.0308789
• Log P: 0.516416
• 摩尔折射率: 80.3374 cm^3
• 极化性: 30.791992 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.04
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3