2-cyclopentyl-9-(pyrimidin-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 347821
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cncnc1)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1cncnc1
• InChI: InChI=1S/C19H28N4O/c24-18-5-6-19(14-23(18)17-3-1-2-4-17)7-9-22(10-8-19)13-16-11-20-15-21-12-16/h11-12,15,17H,1-10,13-14H2
• InChIKey: VNVQGHORZIVMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(pyrimidin-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(pyrimidin-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-(pyrimidin-5-ylmethyl)-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): -1.2227263
• LogD (pH = 7.4): 0.53974956
• Log P: 1.2303774
• 摩尔折射率: 94.8403 cm^3
• 极化性: 36.706673 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3