2-[3-(dimethylamino)propyl]-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 830451
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)C(C)C)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2cnc(nc2)C(C)C)CCC1=O)C
• InChI: InChI=1S/C22H37N5O/c1-18(2)21-23-14-19(15-24-21)16-26-12-8-22(9-13-26)7-6-20(28)27(17-22)11-5-10-25(3)4/h14-15,18H,5-13,16-17H2,1-4H3
• InChIKey: ODXGWFKCGWHWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[(2-isopropylpyrimidin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-[(2-isopropylpyrimidin-5-yl)methyl]-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): -4.161297
• LogD (pH = 7.4): -0.8717936
• Log P: 1.7142322
• 摩尔折射率: 115.1374 cm^3
• 极化性: 44.41205 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7