9-[2-(morpholin-3-yl)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 377559
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC1NCCOC1)CC2)CCc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)CC1COCCN1
• InChI: InChI=1S/C22H32N4O3/c27-20-1-5-22(17-26(20)11-4-18-2-8-23-9-3-18)6-12-25(13-7-22)21(28)15-19-16-29-14-10-24-19/h2-3,8-9,19,24H,1,4-7,10-17H2
• InChIKey: YLFROGJSLGSCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(morpholin-3-yl)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(morpholin-3-yl)acetyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(morpholin-3-ylacetyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7211225
• LogD (pH = 7.4): -0.8900524
• Log P: -0.31620106
• 摩尔折射率: 110.2105 cm^3
• 极化性: 43.19555 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.72
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5