N-[(2R,3R)-1'-(5-phenyl-1,2-oxazole-3-carbonyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide

• ChemBase编号: 855800
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CCC2(c3c([C@@H](NC(=O)C4CC4)[C@@H]2OCC=C)cccc3)CC1
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)c1noc(c1)c1ccccc1)cccc2
• InChI: InChI=1S/C30H31N3O4/c1-2-18-36-27-26(31-28(34)21-12-13-21)22-10-6-7-11-23(22)30(27)14-16-33(17-15-30)29(35)24-19-25(37-32-24)20-8-4-3-5-9-20/h2-11,19,21,26-27H,1,12-18H2,(H,31,34)/t26-,27+/m1/s1
• InChIKey: SOVYWHNORGNWGX-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(5-phenyl-1,2-oxazole-3-carbonyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(5-phenyl-1,2-oxazole-3-carbonyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[(5-phenyl-3-isoxazolyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.922468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9261224
• LogD (pH = 7.4): 3.9261212
• Log P: 3.9261224
• 摩尔折射率: 140.6506 cm^3
• 极化性: 54.951286 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.87
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7