N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide

• ChemBase编号: 839471
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: C12(c3c([C@@H](NC(=O)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)CSc1ncccn1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)CSc1ncccn1)cccc2
• InChI: InChI=1S/C26H30N4O3S/c1-2-16-33-23-22(29-24(32)18-8-9-18)19-6-3-4-7-20(19)26(23)10-14-30(15-11-26)21(31)17-34-25-27-12-5-13-28-25/h2-7,12-13,18,22-23H,1,8-11,14-17H2,(H,29,32)/t22-,23+/m1/s1
• InChIKey: SNEOYDVOGDIVNI-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-[2-(pyrimidin-2-ylsulfanyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[(2-pyrimidinylthio)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075618
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.500995
• LogD (pH = 7.4): 2.5010579
• Log P: 2.5010595
• 摩尔折射率: 132.9121 cm^3
• 极化性: 51.357765 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -5.31
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8