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

• ChemBase编号: 425265
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)C1CCCC1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)C1CCCC1)cccc2
• InChI: InChI=1S/C26H38N2O4/c1-18(2)24(29)27-22-20-10-6-7-11-21(20)26(23(22)32-17-16-31-3)12-14-28(15-13-26)25(30)19-8-4-5-9-19/h6-7,10-11,18-19,22-23H,4-5,8-9,12-17H2,1-3H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: WPRJHTJPDUXGLV-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.108759
• LogD (pH = 7.4): 3.1087594
• Log P: 3.1087599
• 摩尔折射率: 124.1806 cm^3
• 极化性: 48.770344 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: 2.05
• LOG S: -4.9
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5