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

• ChemBase编号: 352524
• 分子式: C29H40N2O4
• 平均质量: 480.6389
• 单一同位素质量: 480.29880777
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(c(c1C)C)OC)cccc2
• InChI: InChI=1S/C29H40N2O4/c1-6-26(32)30-27-23-9-7-8-10-24(23)29(28(27)35-18-17-33-4)13-15-31(16-14-29)19-22-11-12-25(34-5)21(3)20(22)2/h7-12,27-28H,6,13-19H2,1-5H3,(H,30,32)/t27-,28+/m1/s1
• InChIKey: UMVWMKOYQFAPMU-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3742695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4653875
• LogD (pH = 7.4): 3.2295642
• Log P: 4.2635903
• 摩尔折射率: 139.8919 cm^3
• 极化性: 54.40521 Å^3
• 极化表面积: 60.03 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: 4.28
• LOG S: -4.84
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6