(1S,5R)-1,3,3-trimethyl-6-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 599703
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)c2nc(cs2)C(C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1scc(n1)C(C)C
• InChI: InChI=1S/C17H26N2OS/c1-11(2)13-8-21-14(18-13)15(20)19-10-17(5)7-12(19)6-16(3,4)9-17/h8,11-12H,6-7,9-10H2,1-5H3/t12-,17-/m1/s1
• InChIKey: NCNRKIJOPUHPDZ-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-(4-isopropyl-1,3-thiazole-2-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8936768
• LogD (pH = 7.4): 3.893677
• Log P: 3.893677
• 摩尔折射率: 85.9833 cm^3
• 极化性: 33.35894 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.47
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 1