1-(4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 833652
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: N1([C@H]2CN(Cc3cc(sc3)C(=O)C)C[C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H28N2OS/c1-14(22)19-7-17(13-23-19)9-20-8-16-5-6-18(12-20)21(11-16)10-15-3-2-4-15/h7,13,15-16,18H,2-6,8-12H2,1H3/t16-,18+/m0/s1
• InChIKey: NHKGAGNNGRVFCH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(1S*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34518373
• LogD (pH = 7.4): 1.0625234
• Log P: 3.027523
• 摩尔折射率: 96.3079 cm^3
• 极化性: 37.533493 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5