N-[(2R,3R)-2-methoxy-1'-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 460011
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)CSc1ncccn1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)CSc1ncccn1)cccc2
• InChI: InChI=1S/C26H27N5O3S/c1-34-23-22(30-24(33)20-9-4-5-12-27-20)18-7-2-3-8-19(18)26(23)10-15-31(16-11-26)21(32)17-35-25-28-13-6-14-29-25/h2-9,12-14,22-23H,10-11,15-17H2,1H3,(H,30,33)/t22-,23+/m1/s1
• InChIKey: HUURPQKTCZFHDF-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(2-pyrimidinylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.432276
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0122848
• LogD (pH = 7.4): 2.0123613
• Log P: 2.0123658
• 摩尔折射率: 134.4918 cm^3
• 极化性: 51.61225 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.41
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5