1-{3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 600229
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c1-26-13-4-2-3-12(9-13)14-10-22(11-15(14)19)17(24)6-8-21-7-5-16(23)20-18(21)25/h2-5,7,9,14-15H,6,8,10-11,19H2,1H3,(H,20,23,25)/t14-,15+/m1/s1
• InChIKey: BLDHMFIVHSPAGE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.826079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5653853
• LogD (pH = 7.4): -2.2309256
• Log P: -1.0196899
• 摩尔折射率: 94.7566 cm^3
• 极化性: 36.600567 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.75
• 极化表面积: 110.42 Å^2
• 可自由旋转的化学键: 5