(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 656820
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-12(2)7-8-22-15-6-5-14(18(22)23)9-21(10-15)19(24)16-11-25-17(20-16)13(3)4/h7,11,13-15H,5-6,8-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: DBYWFLPHGOMZLY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-isopropyl-1,3-thiazole-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.801382
• LogD (pH = 7.4): 2.801384
• Log P: 2.801384
• 摩尔折射率: 100.0712 cm^3
• 极化性: 38.02592 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.42
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4