(2S,4S)-4-amino-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 490694
• 分子式: C12H19N5O3
• 平均质量: 281.31096
• 单一同位素质量: 281.14878949
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)[C@H]1N(C[C@H](C1)N)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCn1[nH]c(=O)ccc1=O)N
• InChI: InChI=1S/C12H19N5O3/c1-16-7-8(13)6-9(16)12(20)14-4-5-17-11(19)3-2-10(18)15-17/h2-3,8-9H,4-7,13H2,1H3,(H,14,20)(H,15,18)/t8-,9-/m0/s1
• InChIKey: ADPBUWIBBMQGTA-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.815869
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.9206514
• LogD (pH = 7.4): -4.6572595
• Log P: -2.870735
• 摩尔折射率: 72.6324 cm^3
• 极化性: 27.893465 Å^3
• 极化表面积: 107.77 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: 5
• 质子供体: 3
• Log P: -2.91
• LOG S: -0.08
• 极化表面积: 113.22 Å^2
• 可自由旋转的化学键: 4