N-[(2R,3R)-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 330214
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C25H32N2O4/c1-4-22(29)26-23-18-7-5-6-8-19(18)25(24(23)31-3)11-13-27(14-12-25)16-17-9-10-21(30-2)20(28)15-17/h5-10,15,23-24,28H,4,11-14,16H2,1-3H3,(H,26,29)/t23-,24+/m1/s1
• InChIKey: SOEJSBUSRGXDOP-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-(3-hydroxy-4-methoxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.872872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18840097
• LogD (pH = 7.4): 1.9513444
• Log P: 2.824892
• 摩尔折射率: 120.7469 cm^3
• 极化性: 47.102837 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.68
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3