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

• ChemBase编号: 358071
• 分子式: C26H40N2O4
• 平均质量: 444.6068
• 单一同位素质量: 444.29880777
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)CCC(C)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)CCC(C)C)cccc2
• InChI: InChI=1S/C26H40N2O4/c1-18(2)10-11-22(29)28-14-12-26(13-15-28)21-9-7-6-8-20(21)23(27-25(30)19(3)4)24(26)32-17-16-31-5/h6-9,18-19,23-24H,10-17H2,1-5H3,(H,27,30)/t23-,24+/m1/s1
• InChIKey: IMBSTWHKTQRJLN-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.346592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.316518
• LogD (pH = 7.4): 3.316518
• Log P: 3.3165185
• 摩尔折射率: 125.9569 cm^3
• 极化性: 49.496822 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.18
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6