2-cyclopentyl-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 489138
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)c(c(ncn1)C)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C20H30N4O/c1-15-16(2)21-14-22-19(15)23-11-5-9-20(12-23)10-8-18(25)24(13-20)17-6-3-4-7-17/h14,17H,3-13H2,1-2H3
• InChIKey: BWANDJWSCURHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(5,6-dimethyl-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): 2.3199556
• LogD (pH = 7.4): 2.7813213
• Log P: 2.792181
• 摩尔折射率: 100.5184 cm^3
• 极化性: 38.007137 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2