9-(furan-2-carbonyl)-1-methyl-4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 757081
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(cc(cc1)CN1CC2(N(CC1)C)CCN(C(=O)c1occc1)CC2)C(C)C
• Canonical SMILES: CN1CCN(CC21CCN(CC2)C(=O)c1ccco1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C22H32N4O2/c1-18(2)26-9-6-19(16-26)15-24-13-12-23(3)22(17-24)7-10-25(11-8-22)21(27)20-5-4-14-28-20/h4-6,9,14,16,18H,7-8,10-13,15,17H2,1-3H3
• InChIKey: FYKILIONOOEMMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(furan-2-carbonyl)-1-methyl-4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(furan-2-carbonyl)-4-[(1-isopropylpyrrol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(2-furoyl)-4-[(1-isopropyl-1H-pyrrol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1521363
• LogD (pH = 7.4): 0.52910197
• Log P: 1.9305956
• 摩尔折射率: 112.147 cm^3
• 极化性: 42.78463 Å^3
• 极化表面积: 44.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.57
• 极化表面积: 44.86 Å^2
• 可自由旋转的化学键: 4