(2R,3R)-1'-(6-chloropyridazin-3-yl)-3-[ethyl(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 575553
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(c1nnc(cc1)Cl)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ccc(nn1)Cl)C
• InChI: InChI=1S/C20H25ClN4O/c1-3-24(2)18-14-6-4-5-7-15(14)20(19(18)26)10-12-25(13-11-20)17-9-8-16(21)22-23-17/h4-9,18-19,26H,3,10-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: ITDLCWXLOAQKJS-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(6-chloropyridazin-3-yl)-3-[ethyl(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(6-chloropyridazin-3-yl)-3-[ethyl(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(6-chloro-3-pyridazinyl)-3-[ethyl(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41691515
• LogD (pH = 7.4): 1.117692
• Log P: 2.8392057
• 摩尔折射率: 108.0707 cm^3
• 极化性: 40.23329 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.29
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3