2-[2-(dimethylamino)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 791535
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)C)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)c2ncnc(c2)C)CCC1=O)C
• InChI: InChI=1S/C18H29N5O/c1-15-12-16(20-14-19-15)22-8-6-18(7-9-22)5-4-17(24)23(13-18)11-10-21(2)3/h12,14H,4-11,13H2,1-3H3
• InChIKey: DKBUIJCPNUKNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(6-methylpyrimidin-4-yl)-2,9-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): -2.6499684
• LogD (pH = 7.4): -0.32821307
• Log P: 0.7867949
• 摩尔折射率: 97.2371 cm^3
• 极化性: 36.65654 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: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4