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

• ChemBase编号: 515339
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(CC1)C)O)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: CN1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C22H31N3O2/c1-23-12-14-24(15-13-23)19-17-4-2-3-5-18(17)22(20(19)26)8-10-25(11-9-22)21(27)16-6-7-16/h2-5,16,19-20,26H,6-15H2,1H3/t19-,20+/m1/s1
• InChIKey: DFGHQNDZZJSXTK-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.913562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6797663
• LogD (pH = 7.4): 0.06604924
• Log P: 1.2238507
• 摩尔折射率: 106.6581 cm^3
• 极化性: 41.752563 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2