(2S,4R)-4-amino-N-methyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 778377
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1scc(c1)CN1CCCC1)N
• InChI: InChI=1S/C16H26N4OS/c1-18-16(21)15-7-13(17)9-20(15)10-14-6-12(11-22-14)8-19-4-2-3-5-19/h6,11,13,15H,2-5,7-10,17H2,1H3,(H,18,21)/t13-,15+/m1/s1
• InChIKey: PIVVOAXHNFDEQJ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.353743
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.692831
• LogD (pH = 7.4): -2.9187841
• Log P: 0.4326093
• 摩尔折射率: 90.6395 cm^3
• 极化性: 35.404106 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.1
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5