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

• ChemBase编号: 737659
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(c3nccnc3)CC1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCN(CC2)c2cnccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H27N5O/c27-20-19(26-13-11-25(12-14-26)18-15-23-9-10-24-18)16-3-1-2-4-17(16)21(20)5-7-22-8-6-21/h1-4,9-10,15,19-20,22,27H,5-8,11-14H2/t19-,20+/m1/s1
• InChIKey: SDKFXVJVYFXOQE-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(pyrazin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(pyrazin-2-yl)piperazin-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(2-pyrazinyl)-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): -4.7143526
• LogD (pH = 7.4): -2.026735
• Log P: 0.8843451
• 摩尔折射率: 106.1912 cm^3
• 极化性: 40.928337 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: 0.39
• LOG S: -1.19
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2