(2S,4S)-4-amino-1-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 493444
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-22-12-14(19)11-16(22)18(25)20-9-10-23-17(24)8-7-15(21-23)13-5-3-2-4-6-13/h2-8,14,16H,9-12,19H2,1H3,(H,20,25)/t14-,16-/m0/s1
• InChIKey: SKDIDLXBIRFMPP-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-methyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.348809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3473506
• LogD (pH = 7.4): -2.0870438
• Log P: -0.13990574
• 摩尔折射率: 96.6844 cm^3
• 极化性: 36.915405 Å^3
• 极化表面积: 91.03 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: -1.02
• LOG S: -2.13
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5