8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 584925
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1C(=O)CCC1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)CN1CCCC1=O
• InChI: InChI=1S/C21H28N4O3/c26-18-3-1-11-23(18)14-20(28)24-12-2-7-21(15-24)8-4-19(27)25(16-21)13-17-5-9-22-10-6-17/h5-6,9-10H,1-4,7-8,11-16H2
• InChIKey: ZBGVDTWTVOXOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-oxopyrrolidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.473295
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7998928
• LogD (pH = 7.4): -0.69190854
• Log P: -0.6902889
• 摩尔折射率: 104.3186 cm^3
• 极化性: 40.35904 Å^3
• 极化表面积: 73.82 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: -0.26
• LOG S: -1.79
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4