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

• ChemBase编号: 727646
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc(sc1)C(=O)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C22H28N2O2S/c1-16(25)22-9-19(15-27-22)13-24-12-18-3-6-20(24)14-23(11-18)10-17-4-7-21(26-2)8-5-17/h4-5,7-9,15,18,20H,3,6,10-14H2,1-2H3/t18-,20+/m0/s1
• InChIKey: CLPSRHXNPBMEEO-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.56958383
• LogD (pH = 7.4): 2.350526
• Log P: 3.369179
• 摩尔折射率: 110.8407 cm^3
• 极化性: 43.00544 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6