9-(2-methyloxolane-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 675127
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1(OCCC1)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C21H29N3O3/c1-20(6-2-14-27-20)19(26)23-12-8-21(9-13-23)7-3-18(25)24(16-21)15-17-4-10-22-11-5-17/h4-5,10-11H,2-3,6-9,12-16H2,1H3
• InChIKey: NZPYEKKICSIHPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57520205
• LogD (pH = 7.4): 0.68318635
• Log P: 0.6848059
• 摩尔折射率: 102.3301 cm^3
• 极化性: 39.82686 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3