3-{[(2-methylpropyl)(thiophen-3-ylmethyl)amino]methyl}pyrrolidin-3-ol

• ChemBase编号: 712343
• 分子式: C14H24N2OS
• 平均质量: 268.41816
• 单一同位素质量: 268.1609344
• SMILES: c1(cscc1)CN(CC1(CCNC1)O)CC(C)C
• Canonical SMILES: CC(CN(CC1(O)CNCC1)Cc1cscc1)C
• InChI: InChI=1S/C14H24N2OS/c1-12(2)7-16(8-13-3-6-18-9-13)11-14(17)4-5-15-10-14/h3,6,9,12,15,17H,4-5,7-8,10-11H2,1-2H3
• InChIKey: OIQDKDLVHOCSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methylpropyl)(thiophen-3-ylmethyl)amino]methyl}pyrrolidin-3-ol
• IUPAC传统名: 3-{[(2-methylpropyl)(thiophen-3-ylmethyl)amino]methyl}pyrrolidin-3-ol
• 别名: 3-{[isobutyl(3-thienylmethyl)amino]methyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.016048
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9639387
• LogD (pH = 7.4): -1.9209486
• Log P: 1.7568529
• 摩尔折射率: 76.9236 cm^3
• 极化性: 30.331919 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.81
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6