2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(morpholin-4-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 637290
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CN1CCOCC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CN1CCOCC1
• InChI: InChI=1S/C20H31N5O3/c26-18-1-3-20(15-25(18)6-2-17-13-21-16-22-17)4-7-24(8-5-20)19(27)14-23-9-11-28-12-10-23/h13,16H,1-12,14-15H2,(H,21,22)
• InChIKey: OFDMBLQMOIWUQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(morpholin-4-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[2-(morpholin-4-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(morpholin-4-ylacetyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3352854
• LogD (pH = 7.4): -1.1625879
• Log P: -1.1009071
• 摩尔折射率: 105.6695 cm^3
• 极化性: 40.93348 Å^3
• 极化表面积: 81.77 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: -0.33
• LOG S: -3.07
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5