2-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 371460
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C18H27N3O4/c1-13-11-20(8-7-18(13,24)15-5-9-25-10-6-15)17(23)12-21-16(22)4-3-14(2)19-21/h3-4,13,15,24H,5-12H2,1-2H3/t13-,18+/m1/s1
• InChIKey: JYBMTUVJZCWLMQ-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.251972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81189007
• LogD (pH = 7.4): -0.81189007
• Log P: -0.81189
• 摩尔折射率: 94.3581 cm^3
• 极化性: 35.965126 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.25
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3