(1S,3R)-3-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamido]-N,N-dipropylcyclopentane-1-carboxamide

• ChemBase编号: 583060
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N[C@H]1C[C@@H](C(=O)N(CCC)CCC)CC1
• Canonical SMILES: CCCN(C(=O)[C@H]1CC[C@H](C1)NC(=O)Cc1cc(=O)[nH][nH]c1=O)CCC
• InChI: InChI=1S/C18H28N4O4/c1-3-7-22(8-4-2)18(26)12-5-6-14(9-12)19-15(23)10-13-11-16(24)20-21-17(13)25/h11-12,14H,3-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,25)/t12-,14+/m0/s1
• InChIKey: YZJKZGQPWWSYFM-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamido]-N,N-dipropylcyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetamido]-N,N-dipropylcyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[(3,6-dioxo-1,2,3,6-tetrahydro-4-pyridazinyl)acetyl]amino}-N,N-dipropylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.212494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.300842
• LogD (pH = 7.4): -0.3014252
• Log P: -0.30083317
• 摩尔折射率: 96.8077 cm^3
• 极化性: 37.09158 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.43
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 8