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

• ChemBase编号: 631899
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(nc1)N(C)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C23H31N5O/c1-26(2)22-24-14-20(15-25-22)16-27-12-10-23(11-13-27)9-8-21(29)28(18-23)17-19-6-4-3-5-7-19/h3-7,14-15H,8-13,16-18H2,1-2H3
• InChIKey: YKYUJDMPEGOTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-9-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-benzyl-9-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-benzyl-9-{[2-(dimethylamino)pyrimidin-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): -0.09455941
• LogD (pH = 7.4): 1.6711925
• Log P: 2.3869786
• 摩尔折射率: 117.4143 cm^3
• 极化性: 44.486473 Å^3
• 极化表面积: 52.57 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: 2.45
• LOG S: -4.16
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5