methyl 3-{[(2R,3R)-2-ethoxy-3-propanamido-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]carbonyl}benzoate

• ChemBase编号: 502554
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)c1cc(C(=O)OC)ccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1cccc(c1)C(=O)OC)cccc2
• InChI: InChI=1S/C27H32N2O5/c1-4-22(30)28-23-20-11-6-7-12-21(20)27(24(23)34-5-2)13-15-29(16-14-27)25(31)18-9-8-10-19(17-18)26(32)33-3/h6-12,17,23-24H,4-5,13-16H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: XTHNPLBEYJMOBZ-RPWUZVMVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.114306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1582747
• LogD (pH = 7.4): 3.1582742
• Log P: 3.158275
• 摩尔折射率: 129.4058 cm^3
• 极化性: 49.71831 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -6.09
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 3