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

• ChemBase编号: 316199
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1cccc(c1)O)cccc2
• InChI: InChI=1S/C27H36N2O4/c1-19(2)26(31)28-24-22-9-4-5-10-23(22)27(25(24)33-16-15-32-3)11-13-29(14-12-27)18-20-7-6-8-21(30)17-20/h4-10,17,19,24-25,30H,11-16,18H2,1-3H3,(H,28,31)/t24-,25+/m1/s1
• InChIKey: VHXFAWIBBBIXPQ-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.514099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63739985
• LogD (pH = 7.4): 2.3486655
• Log P: 3.317331
• 摩尔折射率: 129.9017 cm^3
• 极化性: 50.802017 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.32
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6