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

• ChemBase编号: 618216
• 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)c1cscc1)CC2
• Canonical SMILES: O=C1NCCN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C22H25N3O3S/c26-18-13-25(11-8-23-18)19-16-3-1-2-4-17(16)22(20(19)27)6-9-24(10-7-22)21(28)15-5-12-29-14-15/h1-5,12,14,19-20,27H,6-11,13H2,(H,23,26)/t19-,20+/m1/s1
• InChIKey: VXWVHXYYVHTSIU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R)-2-hydroxy-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• IUPAC传统名: 4-[(2R,3R)-2-hydroxy-1'-(thiophene-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• 别名: 4-[(2R*,3R*)-2-hydroxy-1'-(3-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): -0.14595044
• LogD (pH = 7.4): 0.8952907
• Log P: 0.95474315
• 摩尔折射率: 111.8196 cm^3
• 极化性: 42.861366 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