ethyl 4-(1-{[(4-phenyloxan-4-yl)methyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)piperidine-1-carboxylate

• ChemBase编号: 410593
• 分子式: C28H41N3O4
• 平均质量: 483.64284
• 单一同位素质量: 483.30970681
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C1CCN(C(=O)OCC)CC1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C28H41N3O4/c1-2-35-26(33)31-14-8-23(9-15-31)30-16-10-27(11-17-30)20-24(27)25(32)29-21-28(12-18-34-19-13-28)22-6-4-3-5-7-22/h3-7,23-24H,2,8-21H2,1H3,(H,29,32)
• InChIKey: ISGWUWQJDYZEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(1-{[(4-phenyloxan-4-yl)methyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(1-{[(4-phenyloxan-4-yl)methyl]carbamoyl}-6-azaspiro[2.5]octan-6-yl)piperidine-1-carboxylate
• 别名: ethyl 4-[1-({[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}carbonyl)-6-azaspiro[2.5]oct-6-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.924597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2949468
• LogD (pH = 7.4): 0.23224139
• Log P: 1.9667451
• 摩尔折射率: 136.1915 cm^3
• 极化性: 53.258324 Å^3
• 极化表面积: 71.11 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: 1.87
• LOG S: -4.35
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5