1-{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 577236
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H24N4O3/c25-18-8-12-24(20(27)21-18)14-19(26)22-10-6-17(7-11-22)23-9-5-15-3-1-2-4-16(15)13-23/h1-4,8,12,17H,5-7,9-11,13-14H2,(H,21,25,27)
• InChIKey: KMGWQZRUXCXEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.8095875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8898487
• LogD (pH = 7.4): -1.2698585
• Log P: -0.06367167
• 摩尔折射率: 101.9395 cm^3
• 极化性: 38.771664 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 3