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

• ChemBase编号: 517817
• 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(c1ncccn1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCOCCC2)c2c(C31CCN(CC3)c1ncccn1)cccc2
• InChI: InChI=1S/C22H28N4O2/c27-20-19(25-11-4-15-28-16-14-25)17-5-1-2-6-18(17)22(20)7-12-26(13-8-22)21-23-9-3-10-24-21/h1-3,5-6,9-10,19-20,27H,4,7-8,11-16H2/t19-,20+/m1/s1
• InChIKey: JPPYEKLQDCTNCZ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904502
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2014507
• LogD (pH = 7.4): 0.49175113
• Log P: 1.8578957
• 摩尔折射率: 109.9863 cm^3
• 极化性: 41.937916 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• 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