(2S,4S)-4-amino-N-methyl-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 817598
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CN(Cc1ccccn1)C)N
• InChI: InChI=1S/C15H23N5O2/c1-17-15(22)13-7-11(16)8-20(13)14(21)10-19(2)9-12-5-3-4-6-18-12/h3-6,11,13H,7-10,16H2,1-2H3,(H,17,22)/t11-,13-/m0/s1
• InChIKey: PSBQEZANZYJSHD-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-{[methyl(pyridin-2-ylmethyl)amino]acetyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.298192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.144692
• LogD (pH = 7.4): -3.5901783
• Log P: -1.845274
• 摩尔折射率: 82.687 cm^3
• 极化性: 32.595654 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -0.29
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5