(1S,6R)-3-methyl-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 630131
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C14H20N2OS/c1-10-3-6-13(18-10)9-16-11-4-5-12(16)8-15(2)14(17)7-11/h3,6,11-12H,4-5,7-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: AVEQVMGBTSWDFP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[(5-methyl-2-thienyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.218342
• LogD (pH = 7.4): 0.0144430185
• Log P: 2.182597
• 摩尔折射率: 73.8589 cm^3
• 极化性: 28.592422 Å^3
• 极化表面积: 23.55 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: 1.71
• LOG S: -2.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2