2-(cyclopropylmethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 459469
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC2(CN(C(=O)CC2)CC2CC2)CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C20H30N4O/c1-14-15(2)21-16(3)22-19(14)23-10-8-20(9-11-23)7-6-18(25)24(13-20)12-17-4-5-17/h17H,4-13H2,1-3H3
• InChIKey: BFRBZHMFPNZNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(trimethylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(2,5,6-trimethylpyrimidin-4-yl)-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): 1.5217837
• LogD (pH = 7.4): 2.711626
• Log P: 2.8054705
• 摩尔折射率: 100.8256 cm^3
• 极化性: 37.930584 Å^3
• 极化表面积: 49.33 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: 2.41
• LOG S: -3.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3