2-cyclopentyl-8-[5-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 820109
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)c(C(C)C)cncn1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)c1ncncc1C(C)C
• InChI: InChI=1S/C21H32N4O/c1-16(2)18-12-22-15-23-20(18)24-11-5-9-21(13-24)10-8-19(26)25(14-21)17-6-3-4-7-17/h12,15-17H,3-11,13-14H2,1-2H3
• InChIKey: VDUWMNKRFPOSCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[5-(propan-2-yl)pyrimidin-4-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(5-isopropylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(5-isopropyl-4-pyrimidinyl)-2,8-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): 3.263741
• LogD (pH = 7.4): 3.3904953
• Log P: 3.3923986
• 摩尔折射率: 105.0765 cm^3
• 极化性: 39.924572 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: 3
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3