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

• ChemBase编号: 748495
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCCn1cncc1)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCCn2cncc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H26N4O/c24-18-17(22-8-3-12-23-13-11-21-14-23)15-4-1-2-5-16(15)19(18)6-9-20-10-7-19/h1-2,4-5,11,13-14,17-18,20,22,24H,3,6-10,12H2/t17-,18+/m1/s1
• InChIKey: ATWMYABHVGVDGA-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912294
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.305749
• LogD (pH = 7.4): -3.701024
• Log P: 0.57083136
• 摩尔折射率: 95.1541 cm^3
• 极化性: 37.205498 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: 0.81
• LOG S: -1.26
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5