(2R,3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 651202
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(N2CCN([C@H]3[C@@H](C4(c5c3cccc5)CCNCC4)O)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C23H31N5O/c1-16-15-17(2)26-22(25-16)28-13-11-27(12-14-28)20-18-5-3-4-6-19(18)23(21(20)29)7-9-24-10-8-23/h3-6,15,20-21,24,29H,7-14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: QCRODCXWLXXWDU-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904524
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8568459
• LogD (pH = 7.4): -1.161161
• Log P: 1.7432485
• 摩尔折射率: 115.9848 cm^3
• 极化性: 44.460175 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.25
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2