N-[(2R,3R)-2-hydroxy-1'-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 342154
• 分子式: C31H32N4O2
• 平均质量: 492.61138
• 单一同位素质量: 492.25252628
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)Cc1ccccc1)O)CCN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cnn(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H32N4O2/c36-28(19-23-9-3-1-4-10-23)33-29-26-13-7-8-14-27(26)31(30(29)37)15-17-34(18-16-31)21-24-20-32-35(22-24)25-11-5-2-6-12-25/h1-14,20,22,29-30,37H,15-19,21H2,(H,33,36)/t29-,30+/m1/s1
• InChIKey: FMJKCDFMOBYKTP-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[(1-phenylpyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-{(2R*,3R*)-2-hydroxy-1'-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.05924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.306309
• LogD (pH = 7.4): 3.078429
• Log P: 4.0178905
• 摩尔折射率: 146.0083 cm^3
• 极化性: 56.928833 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.01
• LOG S: -6.28
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6