N-[(4-phenyloxan-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 638446
• 分子式: C29H36N2O3S
• 平均质量: 492.67274
• 单一同位素质量: 492.24466402
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCC3(c4ccccc4)CCOCC3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1scc2c1CCCC2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H36N2O3S/c32-26(30-20-29(12-16-34-17-13-29)22-7-2-1-3-8-22)24-18-28(24)10-14-31(15-11-28)27(33)25-23-9-5-4-6-21(23)19-35-25/h1-3,7-8,19,24H,4-6,9-18,20H2,(H,30,32)
• InChIKey: VGNATDUMCTYPCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.409387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1831493
• LogD (pH = 7.4): 4.18315
• Log P: 4.18315
• 摩尔折射率: 139.4108 cm^3
• 极化性: 53.392086 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5