9-[2-(2-oxopyrrolidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 565644
• 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)CCN(C(=O)CN1C(=O)CCC1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CN1CCCC1=O
• InChI: InChI=1S/C21H28N4O3/c26-18-2-1-11-24(18)15-20(28)23-12-7-21(8-13-23)6-3-19(27)25(16-21)14-17-4-9-22-10-5-17/h4-5,9-10H,1-3,6-8,11-16H2
• InChIKey: AKZIPKDOMIIHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-oxopyrrolidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(2-oxopyrrolidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-oxopyrrolidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.47892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95580024
• LogD (pH = 7.4): -0.847816
• Log P: -0.84619635
• 摩尔折射率: 104.4726 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: -0.39
• LOG S: -1.68
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 4