(2E)-1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

• ChemBase编号: 643912
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)/C=C/c1cn(nc1)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)/C=C/c1cnn(c1)C)C
• InChI: InChI=1S/C22H28N4O2/c1-24(2)20-17-6-4-5-7-18(17)22(21(20)28)10-12-26(13-11-22)19(27)9-8-16-14-23-25(3)15-16/h4-9,14-15,20-21,28H,10-13H2,1-3H3/b9-8+/t20-,21+/m1/s1
• InChIKey: BDNINWOLPMTKHY-GHRJBCJXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7103093
• LogD (pH = 7.4): -0.038919568
• Log P: 1.3842269
• 摩尔折射率: 122.5284 cm^3
• 极化性: 42.31143 Å^3
• 极化表面积: 61.6 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: 1.04
• LOG S: -2.86
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3