N-[(2R,3R)-2-hydroxy-1'-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 652900
• 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(Cc1n(c3ncccc3)ccc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccn1c1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C31H32N4O2/c36-28(21-23-9-2-1-3-10-23)33-29-25-12-4-5-13-26(25)31(30(29)37)15-19-34(20-16-31)22-24-11-8-18-35(24)27-14-6-7-17-32-27/h1-14,17-18,29-30,37H,15-16,19-22H2,(H,33,36)/t29-,30+/m1/s1
• InChIKey: VULLYHKAUHUITG-IHLOFXLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2761958
• LogD (pH = 7.4): 3.022247
• Log P: 4.1903768
• 摩尔折射率: 155.4331 cm^3
• 极化性: 56.24928 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: 3.7
• LOG S: -5.92
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6