2-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 819590
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(c(cc2)OC)CC=C)CC1
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H26N2O3/c1-4-6-15-13-16(7-8-17(15)25-3)18(23)22-12-10-20(14-22)9-5-11-21(2)19(20)24/h4,7-8,13H,1,5-6,9-12,14H2,2-3H3
• InChIKey: KPZHVOVTLHGVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-allyl-4-methoxybenzoyl)-7-methyl-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): 2.1640463
• LogD (pH = 7.4): 2.1640468
• Log P: 2.1640468
• 摩尔折射率: 98.2932 cm^3
• 极化性: 37.28418 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4