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

• ChemBase编号: 354081
• 分子式: C29H40N2O5
• 平均质量: 496.6383
• 单一同位素质量: 496.29372239
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(c(c1)OCC)OC)cccc2
• InChI: InChI=1S/C29H40N2O5/c1-5-26(32)30-27-22-9-7-8-10-23(22)29(28(27)36-18-17-33-3)13-15-31(16-14-29)20-21-11-12-24(34-4)25(19-21)35-6-2/h7-12,19,27-28H,5-6,13-18,20H2,1-4H3,(H,30,32)/t27-,28+/m1/s1
• InChIKey: VHUFWNSOLWPKJQ-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.344457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.68703026
• LogD (pH = 7.4): 2.456511
• Log P: 3.4358842
• 摩尔折射率: 141.0213 cm^3
• 极化性: 55.233826 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.61
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6