N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 822949
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N[C@@H]1[C@H](CN(C1)CC1CCC1)C(C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)N[C@H]1CN(C[C@@H]1C(C)C)CC1CCC1
• InChI: InChI=1S/C18H28N4O3/c1-11(2)14-9-22(8-12-4-3-5-12)10-15(14)20-16(23)6-13-7-19-18(25)21-17(13)24/h7,11-12,14-15H,3-6,8-10H2,1-2H3,(H,20,23)(H2,19,21,24,25)/t14-,15+/m1/s1
• InChIKey: DDWBSQMBCDDVGC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-isopropylpyrrolidin-3-yl]-2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-isopropyl-3-pyrrolidinyl]-2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.438599
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9551644
• LogD (pH = 7.4): -1.9005063
• Log P: -0.21645412
• 摩尔折射率: 94.0064 cm^3
• 极化性: 36.63832 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: 1.63
• LOG S: -3.13
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6