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

• ChemBase编号: 330897
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCOCC1)O)CCN(c1nccnc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCCC2)c2c(C31CCN(CC3)c1nccnc1)cccc2
• InChI: InChI=1S/C22H28N4O2/c27-21-20(26-10-3-14-28-15-13-26)17-4-1-2-5-18(17)22(21)6-11-25(12-7-22)19-16-23-8-9-24-19/h1-2,4-5,8-9,16,20-21,27H,3,6-7,10-15H2/t20-,21+/m1/s1
• InChIKey: FFKZVOUJLBQHOL-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.104386486
• Log P: 1.2617328
• 摩尔折射率: 109.3757 cm^3
• 极化性: 41.934643 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.904504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7954785

Provided by Chembridge

• Log P: 1.53
• LOG S: -2.27
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1