(2R,3R)-3-amino-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 476792
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(onc1c1ccccc1)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c22-17-15-8-4-5-9-16(15)21(18(17)26)10-12-25(13-11-21)20-23-19(24-27-20)14-6-2-1-3-7-14/h1-9,17-18,26H,10-13,22H2/t17-,18+/m1/s1
• InChIKey: NTXAEDKQOQWPLG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(3-phenyl-1,2,4-oxadiazol-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.919509
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40853468
• LogD (pH = 7.4): 1.7581245
• Log P: 3.4801536
• 摩尔折射率: 114.8673 cm^3
• 极化性: 39.934864 Å^3
• 极化表面积: 88.41 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: 2
• Log P: 2.17
• LOG S: -2.69
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 2