1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 374982
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CSc1c(C)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CSc1ccccc1C
• InChI: InChI=1S/C22H26N2O2S/c1-15-6-2-5-9-18(15)27-14-19(25)24-12-10-22(11-13-24)17-8-4-3-7-16(17)20(23)21(22)26/h2-9,20-21,26H,10-14,23H2,1H3/t20-,21+/m1/s1
• InChIKey: URQVEEAHDLGZLS-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-[(2-methylphenyl)sulfanyl]ethanone
• 别名: (2R*,3R*)-3-amino-1'-{[(2-methylphenyl)thio]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.928592
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.64533836
• LogD (pH = 7.4): 0.58632845
• Log P: 2.286186
• 摩尔折射率: 110.5861 cm^3
• 极化性: 43.20186 Å^3
• 极化表面积: 66.56 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: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3