2-(cyclopropylmethyl)-9-[(2-ethylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 749163
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)CC)CC2)CC1CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H30N4O/c1-2-18-21-11-17(12-22-18)13-23-9-7-20(8-10-23)6-5-19(25)24(15-20)14-16-3-4-16/h11-12,16H,2-10,13-15H2,1H3
• InChIKey: YXANBTWKIZYOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(2-ethylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(2-ethylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(2-ethylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6126682
• LogD (pH = 7.4): 1.1613151
• Log P: 1.8571072
• 摩尔折射率: 99.6204 cm^3
• 极化性: 38.471363 Å^3
• 极化表面积: 49.33 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: 1.11
• LOG S: -2.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5