(2R,3R)-3-[4-(ethanesulfonyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 658869
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(N1CCN([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C19H29N3O3S/c1-2-26(24,25)22-13-11-21(12-14-22)17-15-5-3-4-6-16(15)19(18(17)23)7-9-20-10-8-19/h3-6,17-18,20,23H,2,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: SCPRJZZWOFVLLD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(ethanesulfonyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(ethanesulfonyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(ethylsulfonyl)-1-piperazinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904514
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4523363
• LogD (pH = 7.4): -2.2976153
• Log P: 0.065042555
• 摩尔折射率: 102.4376 cm^3
• 极化性: 40.98598 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: 6
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.99
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2