4-[(2R,3R)-2-hydroxy-1'-(thiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one

• ChemBase编号: 405152
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: C12([C@H]([C@H](N3CC(=O)NCC3)c3c1cccc3)O)CCN(C(=O)c1sccc1)CC2
• Canonical SMILES: O=C1NCCN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C22H25N3O3S/c26-18-14-25(12-9-23-18)19-15-4-1-2-5-16(15)22(20(19)27)7-10-24(11-8-22)21(28)17-6-3-13-29-17/h1-6,13,19-20,27H,7-12,14H2,(H,23,26)/t19-,20+/m1/s1
• InChIKey: CNWZZHGKUUIZAN-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R)-2-hydroxy-1'-(thiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• IUPAC传统名: 4-[(2R,3R)-2-hydroxy-1'-(thiophene-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• 别名: 4-[(2R*,3R*)-2-hydroxy-1'-(2-thienylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.749879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.013510964
• LogD (pH = 7.4): 1.0277301
• Log P: 1.0871825
• 摩尔折射率: 111.6037 cm^3
• 极化性: 42.866817 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -3.03
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2