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

• ChemBase编号: 343241
• 分子式: C28H38N2O5
• 平均质量: 482.61172
• 单一同位素质量: 482.27807233
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1c(c(OCC)ccc1)O)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cccc(c1O)OCC)cccc2
• InChI: InChI=1S/C28H38N2O5/c1-4-24(31)29-25-21-10-6-7-11-22(21)28(27(25)35-18-17-33-3)13-15-30(16-14-28)19-20-9-8-12-23(26(20)32)34-5-2/h6-12,25,27,32H,4-5,13-19H2,1-3H3,(H,29,31)/t25-,27+/m1/s1
• InChIKey: OXFJIRZVYGRBAP-VPUSJEBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.058154773
• LogD (pH = 7.4): 1.3080375
• Log P: 2.4166949
• 摩尔折射率: 136.539 cm^3
• 极化性: 53.321175 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 8.713042

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.5
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6