N-[(2R,3R)-1'-[(5-ethylfuran-2-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 491462
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1oc(cc1)CC)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(o1)CC)cccc2
• InChI: InChI=1S/C26H36N2O4/c1-4-19-10-11-20(32-19)18-28-14-12-26(13-15-28)22-9-7-6-8-21(22)24(27-23(29)5-2)25(26)31-17-16-30-3/h6-11,24-25H,4-5,12-18H2,1-3H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: HIPNXVHIEHRJPP-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(5-ethylfuran-2-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(5-ethylfuran-2-yl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[(5-ethyl-2-furyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.10846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09370167
• LogD (pH = 7.4): 1.7713743
• Log P: 3.1767492
• 摩尔折射率: 125.4109 cm^3
• 极化性: 48.826973 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.68
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6