2-cyclopropyl-8-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 599775
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)N(CC)C)CCC2)C1CC1
• Canonical SMILES: CCN(c1ncnc(c1)N1CCCC2(C1)CCC(=O)N(C2)C1CC1)C
• InChI: InChI=1S/C19H29N5O/c1-3-22(2)16-11-17(21-14-20-16)23-10-4-8-19(12-23)9-7-18(25)24(13-19)15-5-6-15/h11,14-15H,3-10,12-13H2,1-2H3
• InChIKey: ZIVUQWANBVMKEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-{6-[ethyl(methyl)amino]-4-pyrimidinyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9723537
• LogD (pH = 7.4): 2.190149
• Log P: 2.3175616
• 摩尔折射率: 101.1744 cm^3
• 极化性: 37.459774 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4