N-[(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 334196
• 分子式: C15H24N4O5S
• 平均质量: 372.43986
• 单一同位素质量: 372.14674089
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C15H24N4O5S/c1-9(2)11-6-18(7-12(11)17-25(4,23)24)13(20)8-19-5-10(3)14(21)16-15(19)22/h5,9,11-12,17H,6-8H2,1-4H3,(H,16,21,22)/t11-,12+/m0/s1
• InChIKey: MTYXNXKDOBUGKA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.856072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4416752
• LogD (pH = 7.4): -1.4431131
• Log P: -1.4416568
• 摩尔折射率: 90.0505 cm^3
• 极化性: 35.76545 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.81
• 极化表面积: 121.34 Å^2
• 可自由旋转的化学键: 4