1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 446626
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNCC2(O)CCCN(C2=O)CC2CC2)nc2c1CCCC2
• InChI: InChI=1S/C20H30N4O2/c1-14-16-5-2-3-6-17(16)23-18(22-14)11-21-13-20(26)9-4-10-24(19(20)25)12-15-7-8-15/h15,21,26H,2-13H2,1H3
• InChIKey: XRACCLNMEUELJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450826
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19224511
• LogD (pH = 7.4): 1.2145301
• Log P: 1.2710658
• 摩尔折射率: 100.3164 cm^3
• 极化性: 38.944096 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -4.1
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6