(2R,3R)-3-amino-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 553424
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1c3c(ncn1)[nH]cc3)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)c1ncnc3c1cc[nH]3)cccc2
• InChI: InChI=1S/C19H21N5O/c20-15-12-3-1-2-4-14(12)19(16(15)25)6-9-24(10-7-19)18-13-5-8-21-17(13)22-11-23-18/h1-5,8,11,15-16,25H,6-7,9-10,20H2,(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: QIQGFYBZDCRQOX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.38048
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.853335
• LogD (pH = 7.4): -0.32761288
• Log P: 1.5827037
• 摩尔折射率: 97.3837 cm^3
• 极化性: 37.309273 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -1.71
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 1