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

• ChemBase编号: 512683
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)CCCCOC)O)CCNCC2
• Canonical SMILES: COCCCCN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H35N3O2/c1-27-17-5-4-12-24-13-15-25(16-14-24)20-18-6-2-3-7-19(18)22(21(20)26)8-10-23-11-9-22/h2-3,6-7,20-21,23,26H,4-5,8-17H2,1H3/t20-,21+/m1/s1
• InChIKey: VDPUGHRMEICOQR-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8514056
• LogD (pH = 7.4): -2.2081482
• Log P: 1.3644592
• 摩尔折射率: 110.2465 cm^3
• 极化性: 43.421867 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.13
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 6