1-[(1-{6-[(thiolan-3-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 644692
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C20H28N4O2S/c25-19-2-1-8-24(19)13-15-5-9-23(10-6-15)20(26)16-3-4-18(21-12-16)22-17-7-11-27-14-17/h3-4,12,15,17H,1-2,5-11,13-14H2,(H,21,22)
• InChIKey: ZOROWDCYSPUOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(thiolan-3-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(thiolan-3-ylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(tetrahydro-3-thienylamino)-3-pyridinyl]carbonyl}-4-piperidinyl)methyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.367357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5806274
• LogD (pH = 7.4): 0.6971728
• Log P: 0.6988987
• 摩尔折射率: 110.4575 cm^3
• 极化性: 41.284588 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 0.68
• LOG S: -4.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5