2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(morpholin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 315000
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CC1NCCOC1)CC2)CCCn1cncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1)CC1COCCN1
• InChI: InChI=1S/C21H33N5O3/c27-19-2-3-21(16-26(19)9-1-8-24-12-6-22-17-24)4-10-25(11-5-21)20(28)14-18-15-29-13-7-23-18/h6,12,17-18,23H,1-5,7-11,13-16H2
• InChIKey: ZFAAIUNUINUDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-yl)propyl]-9-[2-(morpholin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(imidazol-1-yl)propyl]-9-[2-(morpholin-3-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(1H-imidazol-1-yl)propyl]-9-(morpholin-3-ylacetyl)-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): -3.9662414
• LogD (pH = 7.4): -1.7855567
• Log P: -1.1447763
• 摩尔折射率: 109.8057 cm^3
• 极化性: 42.769386 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.53
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6