2-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 448524
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC(=O)N(C)C)CC1)O)CCNCC2
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H32N4O2/c1-23(2)18(26)15-24-11-13-25(14-12-24)19-16-5-3-4-6-17(16)21(20(19)27)7-9-22-10-8-21/h3-6,19-20,22,27H,7-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: IJTFWFONNGYGIV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-1-yl}-N,N-dimethylacetamide
• 别名: 2-{4-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-piperazinyl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.904525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.6746206
• LogD (pH = 7.4): -2.9827476
• Log P: -0.04749494
• 摩尔折射率: 107.3932 cm^3
• 极化性: 42.08818 Å^3
• 极化表面积: 59.05 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: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.72
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 3