N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(3-methylbut-2-enoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 366310
• 分子式: C25H36N2O4
• 平均质量: 428.56434
• 单一同位素质量: 428.26750764
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)C=C(C)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)C=C(C)C)cccc2
• InChI: InChI=1S/C25H36N2O4/c1-17(2)16-21(28)27-12-10-25(11-13-27)20-9-7-6-8-19(20)22(26-24(29)18(3)4)23(25)31-15-14-30-5/h6-9,16,18,22-23H,10-15H2,1-5H3,(H,26,29)/t22-,23+/m1/s1
• InChIKey: BOFRIXNFSLYZAH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(3-methylbut-2-enoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-(3-methylbut-2-enoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-2-(2-methoxyethoxy)-1'-(3-methyl-2-butenoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.244554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8261144
• LogD (pH = 7.4): 2.8261151
• Log P: 2.8261156
• 摩尔折射率: 122.1826 cm^3
• 极化性: 47.413994 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.52
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5