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

• ChemBase编号: 511017
• 分子式: C23H28N2OS
• 平均质量: 380.54622
• 单一同位素质量: 380.19223453
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3cc(sc3)C(=O)C)C[C@H](C1)CC2
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2OS/c1-16(26)23-8-18(15-27-23)13-24-11-17-6-7-21(24)14-25(12-17)22-9-19-4-2-3-5-20(19)10-22/h2-5,8,15,17,21-22H,6-7,9-14H2,1H3/t17-,21-/m1/s1
• InChIKey: BTRBVFJFNYUMDW-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913752
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.58341503
• LogD (pH = 7.4): 2.0560114
• Log P: 3.915167
• 摩尔折射率: 112.1123 cm^3
• 极化性: 43.29554 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4