ethyl 2-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetate

• ChemBase编号: 863427
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(CC(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-2-26-18(24)15-22-13-9-21(10-14-22)17-8-4-3-7-16(17)19(20(21)25)23-11-5-6-12-23/h3-4,7-8,19-20,25H,2,5-6,9-15H2,1H3/t19-,20+/m1/s1
• InChIKey: QWMSKSVZSMANHM-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetate
• IUPAC传统名: ethyl 2-[(2R,3R)-2-hydroxy-3-(pyrrolidin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]acetate
• 别名: ethyl [(2R*,3R*)-2-hydroxy-3-(1-pyrrolidinyl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.90501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4808264
• LogD (pH = 7.4): -0.46732235
• Log P: 1.7565234
• 摩尔折射率: 102.0809 cm^3
• 极化性: 40.1167 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5