2-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 705925
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)c2oc(cc2)Cn2cncc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C20H26N4O3/c1-2-9-23-10-3-6-20(19(23)26)7-11-24(14-20)18(25)17-5-4-16(27-17)13-22-12-8-21-15-22/h4-5,8,12,15H,2-3,6-7,9-11,13-14H2,1H3
• InChIKey: VYJXLLGSQKBHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.386228
• LogD (pH = 7.4): 0.85081357
• Log P: 0.91240454
• 摩尔折射率: 101.5478 cm^3
• 极化性: 38.253784 Å^3
• 极化表面积: 71.58 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: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.57
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 5