(1S,5R)-3-methyl-6-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 732125
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C20H24N2OS/c1-14-19(16-6-4-3-5-7-16)18(13-24-14)20(23)22-11-15-8-9-17(22)12-21(2)10-15/h3-7,13,15,17H,8-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: NHQWLMFVXZMIOZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-(5-methyl-4-phenylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(5-methyl-4-phenyl-3-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9969929
• LogD (pH = 7.4): 2.7649763
• Log P: 3.7619722
• 摩尔折射率: 100.0996 cm^3
• 极化性: 39.347958 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: 3.18
• LOG S: -4.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2