2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 589133
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: C1(=O)N(CC(=O)N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)CCO1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1)CN1CCOC1=O
• InChI: InChI=1S/C20H29N5O4/c26-17-2-3-20(15-25(17)8-1-7-22-11-6-21-16-22)4-9-23(10-5-20)18(27)14-24-12-13-29-19(24)28/h6,11,16H,1-5,7-10,12-15H2
• InChIKey: LYBUKLOEANIHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-9-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 18.388224
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6981835
• LogD (pH = 7.4): -1.2340124
• Log P: -1.1653472
• 摩尔折射率: 105.5821 cm^3
• 极化性: 40.672264 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -3.22
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 6