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

• ChemBase编号: 326250
• 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)CC1OCCNC1)CC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CC1CNCCO1
• InChI: InChI=1S/C20H31N5O3/c26-18-1-3-20(14-25(18)7-2-16-12-22-15-23-16)4-8-24(9-5-20)19(27)11-17-13-21-6-10-28-17/h12,15,17,21H,1-11,13-14H2,(H,22,23)
• InChIKey: TWRKWBIHEKHUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7428927
• LogD (pH = 7.4): -2.317048
• Log P: -1.1871753
• 摩尔折射率: 104.7444 cm^3
• 极化性: 40.93348 Å^3
• 极化表面积: 90.56 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: 2
• Log P: -1.36
• LOG S: -2.19
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5