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

• ChemBase编号: 859678
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(cc(c1C)CN1[C@H](C(=O)NC)C[C@@H](C1)N)C)c1nccc(c1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(n(c1C)c1nccc(c1)C)C)N
• InChI: InChI=1S/C19H27N5O/c1-12-5-6-22-18(7-12)24-13(2)8-15(14(24)3)10-23-11-16(20)9-17(23)19(25)21-4/h5-8,16-17H,9-11,20H2,1-4H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: YTWQUURFWMXOCQ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.690975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.954942
• LogD (pH = 7.4): -0.52855986
• Log P: 1.4233814
• 摩尔折射率: 110.9155 cm^3
• 极化性: 38.450195 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: 1.72
• LOG S: -3.16
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4