N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 772674
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCn1nccc1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)CCCn1cccn1
• InChI: InChI=1S/C19H30N4O2/c24-19(3-1-9-23-10-2-8-20-23)21-18-14-22(13-17(18)15-4-5-15)16-6-11-25-12-7-16/h2,8,10,15-18H,1,3-7,9,11-14H2,(H,21,24)/t17-,18+/m1/s1
• InChIKey: CNSHPBGDHXKRPW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-(pyrazol-1-yl)butanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.596692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9063437
• LogD (pH = 7.4): -1.6806176
• Log P: 0.49671447
• 摩尔折射率: 108.0443 cm^3
• 极化性: 37.84798 Å^3
• 极化表面积: 59.39 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: 2.34
• LOG S: -3.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7