N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 624248
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2C[C@H](NC(=O)C3(COC)CCC3)[C@H](C2)CCC)nc(ccn1)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CCC1)c1nccc(n1)N
• InChI: InChI=1S/C18H29N5O2/c1-3-5-13-10-23(17-20-9-6-15(19)22-17)11-14(13)21-16(24)18(12-25-2)7-4-8-18/h6,9,13-14H,3-5,7-8,10-12H2,1-2H3,(H,21,24)(H2,19,20,22)/t13-,14-/m0/s1
• InChIKey: BYILLDMNWOUXEI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(4-aminopyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(3R*,4S*)-1-(4-amino-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.8260538
• LogD (pH = 7.4): 1.9013784
• Log P: 2.083357
• 摩尔折射率: 98.7165 cm^3
• 极化性: 37.059246 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.250443
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: 2.12
• LOG S: -3.54
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2