(2R,3R)-3-{[3-(1H-indazol-1-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 777900
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCCn1ncc4c1cccc4)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCCn2ncc3c2cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N4O/c28-22-21(18-7-2-3-8-19(18)23(22)10-13-24-14-11-23)25-12-5-15-27-20-9-4-1-6-17(20)16-26-27/h1-4,6-9,16,21-22,24-25,28H,5,10-15H2/t21-,22+/m1/s1
• InChIKey: GVFYCKRXQZSILZ-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912293
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.4309263
• LogD (pH = 7.4): -2.288455
• Log P: 1.9123633
• 摩尔折射率: 122.5337 cm^3
• 极化性: 44.74843 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.85
• LOG S: -3.37
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5