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

• ChemBase编号: 719776
• 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)CCCOC)O)CCNCC2
• Canonical SMILES: COCCCN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H33N3O2/c1-26-16-4-11-23-12-14-24(15-13-23)19-17-5-2-3-6-18(17)21(20(19)25)7-9-22-10-8-21/h2-3,5-6,19-20,22,25H,4,7-16H2,1H3/t19-,20+/m1/s1
• InChIKey: KZDUUWPRYHLLNI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(3-methoxypropyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(3-methoxypropyl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(3-methoxypropyl)-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): -5.346227
• LogD (pH = 7.4): -2.6946006
• Log P: 0.84709644
• 摩尔折射率: 105.6019 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: 1.49
• LOG S: -2.09
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 5