N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 386715
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O3/c21-14(7-9-20-10-8-15(22)19-16(20)23)18-13-6-5-12(13)17-11-3-1-2-4-11/h8,10-13,17H,1-7,9H2,(H,18,21)(H,19,22,23)/t12-,13+/m1/s1
• InChIKey: WVVLVHJYOHSUQS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.515432
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1954165
• LogD (pH = 7.4): -2.3933837
• Log P: -0.65197915
• 摩尔折射率: 84.3879 cm^3
• 极化性: 32.970894 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: -1.01
• LOG S: -1.98
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 6