5-{[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 584576
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-24(2)19-16-6-4-5-7-17(16)22(20(19)27)10-12-25(13-11-22)21(28)15-8-9-18(26)23-14-15/h4-9,14,19-20,27H,3,10-13H2,1-2H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: PCKYTSRZNGBQCN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}-1H-pyridin-2-one
• 别名: 5-({(2R*,3R*)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.600406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6109447
• LogD (pH = 7.4): -1.0578408
• Log P: 0.49232817
• 摩尔折射率: 109.3582 cm^3
• 极化性: 41.680855 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.14
• LOG S: -3.41
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3