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

• ChemBase编号: 656294
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)CCOCC)O)CCNCC2
• Canonical SMILES: CCOCCN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H33N3O2/c1-2-26-16-15-23-11-13-24(14-12-23)19-17-5-3-4-6-18(17)21(20(19)25)7-9-22-10-8-21/h3-6,19-20,22,25H,2,7-16H2,1H3/t19-,20+/m1/s1
• InChIKey: PZWUJAYWWIZXNK-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.873631
• LogD (pH = 7.4): -2.179365
• Log P: 1.1439447
• 摩尔折射率: 105.4851 cm^3
• 极化性: 41.577877 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.36
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 5