N-[(3R,4S)-1-(cyclopropylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 443906
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCc2c[nH]nc2)C1)C(C)C)CC1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CC1CC1)CCc1c[nH]nc1
• InChI: InChI=1S/C17H28N4O/c1-12(2)15-10-21(9-13-3-4-13)11-16(15)20-17(22)6-5-14-7-18-19-8-14/h7-8,12-13,15-16H,3-6,9-11H2,1-2H3,(H,18,19)(H,20,22)/t15-,16+/m1/s1
• InChIKey: SMZAYLXZPHYAOO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclopropylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclopropylmethyl)-4-isopropylpyrrolidin-3-yl]-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(cyclopropylmethyl)-4-isopropyl-3-pyrrolidinyl]-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.29298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.661433
• LogD (pH = 7.4): -0.41160157
• Log P: 1.7348152
• 摩尔折射率: 88.4666 cm^3
• 极化性: 34.193012 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7