4-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 745115
• 分子式: C18H28N4O5
• 平均质量: 380.43872
• 单一同位素质量: 380.20597002
• SMILES: N1(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C18H28N4O5/c23-7-1-2-13-12-22(4-3-15(13)21-5-8-27-9-6-21)17(25)11-14-10-16(24)19-20-18(14)26/h10,13,15,23H,1-9,11-12H2,(H,19,24)(H,20,26)/t13-,15+/m1/s1
• InChIKey: PVRPBGDOAFZKJZ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• 摩尔折射率: 98.9632 cm^3
• 极化性: 38.024654 Å^3
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.257626
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4800143
• LogD (pH = 7.4): -2.7800324
• Log P: -2.3135858

Provided by Chembridge

• 极化表面积: 118.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 3
• Log P: -1.27
• LOG S: -2.2