N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 836647
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: s1c(C(=O)NCC23N(CCC3)CCC2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCC12CCCN2CCC1
• InChI: InChI=1S/C17H24N2O2S/c20-16(15-6-5-14(22-15)13-4-1-11-21-13)18-12-17-7-2-9-19(17)10-3-8-17/h5-6,13H,1-4,7-12H2,(H,18,20)
• InChIKey: NFZYVJCBLWEZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(hexahydropyrrolizin-7a-ylmethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: 5-(tetrahydro-2-furanyl)-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.86368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8014934
• LogD (pH = 7.4): 0.8931129
• Log P: 2.2479994
• 摩尔折射率: 88.1463 cm^3
• 极化性: 33.97384 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.51
• LOG S: -2.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4