2-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 583230
• 分子式: C20H32N4O4
• 平均质量: 392.49248
• 单一同位素质量: 392.24235552
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H32N4O4/c1-15-12-19(26)24(21-16(15)2)14-20(27)23-6-5-18(17(13-23)4-3-9-25)22-7-10-28-11-8-22/h12,17-18,25H,3-11,13-14H2,1-2H3/t17-,18+/m1/s1
• InChIKey: FTVFNGIGESIMBH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.583634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9857008
• LogD (pH = 7.4): -1.2848394
• Log P: -0.81919026
• 摩尔折射率: 107.4641 cm^3
• 极化性: 41.161205 Å^3
• 极化表面积: 85.68 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -2.28
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6