N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide

• ChemBase编号: 675191
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(c(=O)[nH][nH]c(=O)c1)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)Cc1cc(=O)[nH][nH]c1=O)\C
• InChI: InChI=1S/C18H26N4O3/c1-3-11(2)8-22-9-14(12-4-5-12)15(10-22)19-16(23)6-13-7-17(24)20-21-18(13)25/h3,7,12,14-15H,4-6,8-10H2,1-2H3,(H,19,23)(H,20,24)(H,21,25)/b11-3+/t14-,15+/m1/s1
• InChIKey: UJESDHLTCHVWLH-CFRHYJNPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-2-(3,6-dioxo-1,2,3,6-tetrahydro-4-pyridazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.327952
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.370547
• LogD (pH = 7.4): -1.7501014
• Log P: -0.40072918
• 摩尔折射率: 95.4615 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6