4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 715396
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: S1(=O)(=O)CCN(C(=O)c2ccc(CN3CCCC3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H22N2O3S/c19-16(18-9-11-22(20,21)12-10-18)15-5-3-14(4-6-15)13-17-7-1-2-8-17/h3-6H,1-2,7-13H2
• InChIKey: JCFVWGNXUWEYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[4-(pyrrolidin-1-ylmethyl)benzoyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[4-(pyrrolidin-1-ylmethyl)benzoyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9608095
• LogD (pH = 7.4): -1.4070772
• Log P: 0.27878928
• 摩尔折射率: 86.6153 cm^3
• 极化性: 33.987114 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.03
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3