9-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 457366
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H29N3O3/c25-16-21(6-7-21)19(27)23-13-8-20(9-14-23)5-1-18(26)24(15-20)12-4-17-2-10-22-11-3-17/h2-3,10-11,25H,1,4-9,12-16H2
• InChIKey: PPLOWEGYPDVEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.911079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03581562
• LogD (pH = 7.4): 0.15037224
• Log P: 0.15210842
• 摩尔折射率: 102.307 cm^3
• 极化性: 39.75748 Å^3
• 极化表面积: 73.74 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: 0.0
• LOG S: -1.92
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5