N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide

• ChemBase编号: 703456
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCn1nc(cc1C)C)C1CC1)C1CCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C21H34N4O/c1-15-12-16(2)25(23-15)11-5-8-21(26)22-20-14-24(18-6-3-4-7-18)13-19(20)17-9-10-17/h12,17-20H,3-11,13-14H2,1-2H3,(H,22,26)/t19-,20+/m1/s1
• InChIKey: BDABCDDJKIZPIJ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-4-(3,5-dimethylpyrazol-1-yl)butanamide
• 别名: N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.781737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2139629
• LogD (pH = 7.4): -0.113242105
• Log P: 2.2211618
• 摩尔折射率: 115.7232 cm^3
• 极化性: 40.6731 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.91
• LOG S: -4.3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7