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

• ChemBase编号: 401333
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC(OC)OC)CC1)O)CCNCC2
• Canonical SMILES: COC(CN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)OC
• InChI: InChI=1S/C21H33N3O3/c1-26-18(27-2)15-23-11-13-24(14-12-23)19-16-5-3-4-6-17(16)21(20(19)25)7-9-22-10-8-21/h3-6,18-20,22,25H,7-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: NQIISIOUMNGZFB-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904531
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.7847176
• LogD (pH = 7.4): -2.0779586
• Log P: 1.0660393
• 摩尔折射率: 106.5176 cm^3
• 极化性: 42.263382 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.63
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 5