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

• ChemBase编号: 559110
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(N1CCCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ccncc1)NC(=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O2/c1-21-12-14(20-17(24)22-8-2-3-9-22)10-15(21)16(23)19-11-13-4-6-18-7-5-13/h4-7,14-15H,2-3,8-12H2,1H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: FLXATZCBLBIZRM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-methyl-N-(pyridin-4-ylmethyl)-4-[(pyrrolidine-1-carbonyl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-methyl-N-(pyridin-4-ylmethyl)-4-(pyrrolidine-1-carbonylamino)pyrrolidine-2-carboxamide
• 别名: N-((3S,5S)-1-methyl-5-{[(pyridin-4-ylmethyl)amino]carbonyl}pyrrolidin-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.730995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8948822
• LogD (pH = 7.4): -0.7682191
• Log P: -0.70668805
• 摩尔折射率: 90.9639 cm^3
• 极化性: 35.163925 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -1.11
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4