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

• ChemBase编号: 541004
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCc1nccnc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCc2cnccn2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H24N4O/c24-18-17(23-8-5-14-13-21-11-12-22-14)15-3-1-2-4-16(15)19(18)6-9-20-10-7-19/h1-4,11-13,17-18,20,23-24H,5-10H2/t17-,18+/m1/s1
• InChIKey: FKSRGWYJPSPOMN-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.0444965
• LogD (pH = 7.4): -3.6768982
• Log P: 0.21155761
• 摩尔折射率: 92.8242 cm^3
• 极化性: 36.759876 Å^3
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.26
• LOG S: -0.78
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4