(2R,3R)-3-amino-1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 341257
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1oc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C21H24N4O2/c22-19-15-3-1-2-4-16(15)21(20(19)26)8-11-25(12-9-21)13-14-5-6-18(27-14)17-7-10-23-24-17/h1-7,10,19-20,26H,8-9,11-13,22H2,(H,23,24)/t19-,20+/m1/s1
• InChIKey: PPYQSFLWGAXCHG-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.130336
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.3529944
• LogD (pH = 7.4): -1.4239271
• Log P: 1.5963929
• 摩尔折射率: 104.2009 cm^3
• 极化性: 41.42712 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.07
• LOG S: -1.76
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3