6-{[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 573103
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-23(2)17-13-5-3-4-6-14(13)20(18(17)26)9-11-24(12-10-20)19(27)15-7-8-16(25)22-21-15/h3-6,17-18,26H,7-12H2,1-2H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: RMGIJCMVMFAHJN-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-{[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-{[(2R*,3R*)-3-(dimethylamino)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]carbonyl}-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.640622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7368739
• LogD (pH = 7.4): -1.0655638
• Log P: 0.3575752
• 摩尔折射率: 101.7274 cm^3
• 极化性: 39.22421 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.47
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 2