2-(cyclopropylmethyl)-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 864077
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ncc(cc1)CC)CCC2)CC1CC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H31N3O/c1-2-17-6-7-19(22-12-17)14-23-11-3-9-21(15-23)10-8-20(25)24(16-21)13-18-4-5-18/h6-7,12,18H,2-5,8-11,13-16H2,1H3
• InChIKey: ZOECILOMIZVHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(5-ethyl-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46839413
• LogD (pH = 7.4): 2.1426547
• Log P: 2.55746
• 摩尔折射率: 100.5139 cm^3
• 极化性: 39.367607 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5