4-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-benzothiazol-2-amine

• ChemBase编号: 425884
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: N1(C(=O)c2cc3c(nc(s3)N)c(c2)C)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C17H22N4OS/c1-10-7-11(8-14-15(10)19-17(18)23-14)16(22)21-6-5-12-3-4-13(9-21)20(12)2/h7-8,12-13H,3-6,9H2,1-2H3,(H2,18,19)/t12-,13+/m0/s1
• InChIKey: AWUWOGHRIWSHFB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-benzothiazol-2-amine
• IUPAC传统名: 4-methyl-6-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,3-benzothiazol-2-amine
• 别名: 4-methyl-6-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.790663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8282537
• LogD (pH = 7.4): 0.9113073
• Log P: 2.2126205
• 摩尔折射率: 93.0123 cm^3
• 极化性: 36.146603 Å^3
• 极化表面积: 62.46 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: 1.28
• LOG S: -2.7
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 1