6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 691866
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)C1c3c(C(=O)C1)cccc3)CC2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H34N2O4/c33-26-18-24(22-8-4-5-9-23(22)26)28(35)32-14-10-29(11-15-32)19-25(29)27(34)31-20-30(12-16-36-17-13-30)21-6-2-1-3-7-21/h1-9,24-25H,10-20H2,(H,31,34)
• InChIKey: KKNBZPNADBLVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(3-oxo-1,2-dihydroindene-1-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.322491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2464855
• LogD (pH = 7.4): 2.246486
• Log P: 2.2464862
• 摩尔折射率: 137.6901 cm^3
• 极化性: 53.312607 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.58
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5