(1R,6S)-9-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 726108
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1cc2nc(sc2cc1)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H22N4OS/c1-11-18-15-9-12(3-6-16(15)23-11)19-17(22)21-8-7-13-4-5-14(10-21)20(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3,(H,19,22)/t13-,14+/m0/s1
• InChIKey: XUFMCCSLXLONIU-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1R,6S)-9-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1R*,6S*)-9-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1124202
• LogD (pH = 7.4): 0.536722
• Log P: 2.0204644
• 摩尔折射率: 92.6994 cm^3
• 极化性: 36.35083 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.14
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 1