(1S,5R)-6-methyl-3-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 793998
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1sc(cc1)c1ccccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H22N2OS/c1-20-16-8-7-15(19(20)22)11-21(12-16)13-17-9-10-18(23-17)14-5-3-2-4-6-14/h2-6,9-10,15-16H,7-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: ULJZCJGKXBIHOP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[(5-phenylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(5-phenyl-2-thienyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.13245116
• LogD (pH = 7.4): 1.2175229
• Log P: 3.2291253
• 摩尔折射率: 93.9556 cm^3
• 极化性: 37.800575 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3