N-[(3R,4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide

• ChemBase编号: 431432
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(cc([nH]1)CN1C[C@@H]([C@@H](NC(=O)CCOC)C1)C(C)C)C1CC1
• Canonical SMILES: COCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H30N4O2/c1-12(2)15-10-22(11-17(15)19-18(23)6-7-24-3)9-14-8-16(21-20-14)13-4-5-13/h8,12-13,15,17H,4-7,9-11H2,1-3H3,(H,19,23)(H,20,21)/t15-,17+/m1/s1
• InChIKey: KAHNQQCROMRYAQ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3-methoxypropanamide
• IUPAC传统名: N-[(3R,4S)-1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3-methoxypropanamide
• 别名: N-{(3R*,4S*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.419233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7817497
• LogD (pH = 7.4): 0.8887057
• Log P: 1.2938613
• 摩尔折射率: 94.8353 cm^3
• 极化性: 36.65096 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.64
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8