2-cyclobutyl-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 570315
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C[C@H](NC(=O)CC2CCC2)[C@H](C1)CCC)Cc1cncnc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CC1CCC1)Cc1cncnc1
• InChI: InChI=1S/C18H28N4O/c1-2-4-16-11-22(10-15-8-19-13-20-9-15)12-17(16)21-18(23)7-14-5-3-6-14/h8-9,13-14,16-17H,2-7,10-12H2,1H3,(H,21,23)/t16-,17-/m0/s1
• InChIKey: UIGCQUDNCDXBQP-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclobutyl-N-[(3R,4S)-4-propyl-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-cyclobutyl-N-[(3R*,4S*)-4-propyl-1-(5-pyrimidinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.426556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37421265
• LogD (pH = 7.4): 1.3106413
• Log P: 1.7426242
• 摩尔折射率: 91.4189 cm^3
• 极化性: 35.593605 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.11
• LOG S: -2.46
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7