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

• ChemBase编号: 407621
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(=O)CCc2n[nH]c(=O)cc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H27N3O4/c1-13-12-21(9-8-18(13,24)14-6-10-25-11-7-14)17(23)5-3-15-2-4-16(22)20-19-15/h2,4,13-14,24H,3,5-12H2,1H3,(H,20,22)/t13-,18+/m1/s1
• InChIKey: FBESXCQQJDJEBP-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5027485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68869084
• LogD (pH = 7.4): -0.68899024
• Log P: -0.68868667
• 摩尔折射率: 94.2701 cm^3
• 极化性: 35.965126 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.6
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4