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

• ChemBase编号: 440247
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)c2cc3cc(oc3cc2)C)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C22H28N2O2/c1-16-11-19-12-18(5-6-20(19)26-16)21(25)24-10-8-22(15-24)7-2-9-23(14-22)13-17-3-4-17/h5-6,11-12,17H,2-4,7-10,13-15H2,1H3
• InChIKey: LBELEFGQOSFHAW-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]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2-methyl-1-benzofuran-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(2-methyl-1-benzofuran-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.44068876
• LogD (pH = 7.4): 0.7990832
• Log P: 2.9582825
• 摩尔折射率: 103.6442 cm^3
• 极化性: 40.75179 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.58
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3