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

• ChemBase编号: 641249
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)C
• InChI: InChI=1S/C19H27N3O2S/c1-11(2)17-20-12(3)16(25-17)19(24)21-9-14-6-7-15(10-21)22(18(14)23)8-13-4-5-13/h11,13-15H,4-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: RAACKHUHQBUQBC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-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): 2.098619
• LogD (pH = 7.4): 2.0986738
• Log P: 2.0986745
• 摩尔折射率: 97.6426 cm^3
• 极化性: 37.475906 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: 1.27
• LOG S: -2.92
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4