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

• ChemBase编号: 401194
• 分子式: C27H33FN2O4
• 平均质量: 468.5603232
• 单一同位素质量: 468.24243577
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1ccc(cc1)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)F)cccc2
• InChI: InChI=1S/C27H33FN2O4/c1-18(2)25(31)29-23-21-6-4-5-7-22(21)27(24(23)34-17-16-33-3)12-14-30(15-13-27)26(32)19-8-10-20(28)11-9-19/h4-11,18,23-24H,12-17H2,1-3H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: SERXVCYZAPCLRE-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.082576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4367025
• LogD (pH = 7.4): 3.436702
• Log P: 3.4367027
• 摩尔折射率: 128.4663 cm^3
• 极化性: 49.339306 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: 2.62
• LOG S: -5.9
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5