7-(cyclopropylmethyl)-2-(2-methyl-1-benzofuran-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 417764
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)c2cc3cc(oc3cc2)C)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C22H26N2O3/c1-15-11-18-12-17(5-6-19(18)27-15)20(25)24-10-8-22(14-24)7-2-9-23(21(22)26)13-16-3-4-16/h5-6,11-12,16H,2-4,7-10,13-14H2,1H3
• InChIKey: CTZWUFJJBDVQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2-methyl-1-benzofuran-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-methyl-1-benzofuran-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methyl-1-benzofuran-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 摩尔折射率: 103.4755 cm^3
• 极化性: 40.41999 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.362408
• LogD (pH = 7.4): 2.3624094
• Log P: 2.3624094

Provided by Chembridge

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.85