(1R,6S)-9-methyl-3-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 683796
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H25N3OS/c1-10(2)15-17-11(3)14(21-15)16(20)19-8-7-12-5-6-13(9-19)18(12)4/h10,12-13H,5-9H2,1-4H3/t12-,13+/m0/s1
• InChIKey: QCXDHKXZXYKZOG-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-3-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-3-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-9-methyl-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): -0.59538007
• LogD (pH = 7.4): 1.1779075
• Log P: 1.9928384
• 摩尔折射率: 85.9528 cm^3
• 极化性: 32.96674 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: 1.37
• LOG S: -2.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2