methyl 4-[(2R,3R)-2-(2-methoxyethoxy)-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate

• ChemBase编号: 368650
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(CC2)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(cc1)C(=O)OC)cccc2
• InChI: InChI=1S/C28H36N2O5/c1-4-24(31)29-25-22-7-5-6-8-23(22)28(26(25)35-18-17-33-2)13-15-30(16-14-28)19-20-9-11-21(12-10-20)27(32)34-3/h5-12,25-26H,4,13-19H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: CDKLYDLXEXPGIF-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2R,3R)-2-(2-methoxyethoxy)-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate
• IUPAC传统名: methyl 4-[(2R,3R)-2-(2-methoxyethoxy)-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl]benzoate
• 别名: methyl 4-{[(2R*,3R*)-2-(2-methoxyethoxy)-3-(propionylamino)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.331594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5815993
• LogD (pH = 7.4): 2.3432767
• Log P: 3.3978958
• 摩尔折射率: 135.3716 cm^3
• 极化性: 52.775494 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.78
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7