N-[(3R,4S)-1-[(3E)-4-methylhex-3-en-1-yl]-4-(propan-2-yl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 532398
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC/C=C(/CC)\C)C(C)C)c(=O)[nH]cnc1
• Canonical SMILES: CC/C(=C/CCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1cnc[nH]c1=O)/C
• InChI: InChI=1S/C19H30N4O2/c1-5-14(4)7-6-8-23-10-16(13(2)3)17(11-23)22-19(25)15-9-20-12-21-18(15)24/h7,9,12-13,16-17H,5-6,8,10-11H2,1-4H3,(H,22,25)(H,20,21,24)/b14-7+/t16-,17+/m1/s1
• InChIKey: NSPRUZVRHAHMGC-CTLLAADFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3E)-4-methylhex-3-en-1-yl]-4-(propan-2-yl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(3E)-4-methylhex-3-en-1-yl]pyrrolidin-3-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(3E)-4-methyl-3-hexen-1-yl]-3-pyrrolidinyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.980729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6443901
• LogD (pH = 7.4): -0.3036405
• Log P: 0.9645409
• 摩尔折射率: 100.2783 cm^3
• 极化性: 38.454365 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.76
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7