(2S,4R)-4-amino-1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 677677
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cc(n(c1C)c1cccnc1)C)N
• InChI: InChI=1S/C18H25N5O/c1-12-7-14(13(2)23(12)16-5-4-6-21-9-16)10-22-11-15(19)8-17(22)18(24)20-3/h4-7,9,15,17H,8,10-11,19H2,1-3H3,(H,20,24)/t15-,17+/m1/s1
• InChIKey: IFORGAPNTFIUSV-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.737163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.159539
• LogD (pH = 7.4): -1.6405482
• Log P: 0.31550252
• 摩尔折射率: 105.5608 cm^3
• 极化性: 37.365894 Å^3
• 极化表面积: 76.18 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: 1.22
• LOG S: -2.63
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4