N-methyl-4-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 732443
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N6OS/c1-11-14(20-10-19-11)8-22-5-12-3-4-13(7-22)23(6-12)16(24)15-9-25-17(18-2)21-15/h9-10,12-13H,3-8H2,1-2H3,(H,18,21)(H,19,20)/t12-,13+/m0/s1
• InChIKey: QMFZIMYZFSATBL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-1,3-thiazol-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -2.34
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.93

JChem

• 摩尔折射率: 99.3412 cm^3
• 极化性: 36.943016 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.052602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.555443
• LogD (pH = 7.4): 0.17083907
• Log P: 0.5474896