4-(4-cyclopentylpyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 533743
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)nc(C2CCCC2)ccn1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H29N5O/c1-23-12-13-24(14-19(23)8-6-17(25)20-11-9-19)18-21-10-7-16(22-18)15-4-2-3-5-15/h7,10,15H,2-6,8-9,11-14H2,1H3,(H,20,25)
• InChIKey: ITBHQTMZSQJQBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentylpyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(4-cyclopentylpyrimidin-2-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-cyclopentyl-2-pyrimidinyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.133093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9292405
• LogD (pH = 7.4): 0.84379464
• Log P: 1.7763499
• 摩尔折射率: 99.0538 cm^3
• 极化性: 37.77358 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2