N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 764983
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCc1n[nH]c(=O)cc1)C1CC1)C1CCCCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCC1)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H30N4O2/c25-19(10-8-15-9-11-20(26)23-22-15)21-18-13-24(12-17(18)14-6-7-14)16-4-2-1-3-5-16/h9,11,14,16-18H,1-8,10,12-13H2,(H,21,25)(H,23,26)/t17-,18+/m1/s1
• InChIKey: SEFPXPHABGILJL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-cyclohexyl-4-cyclopropylpyrrolidin-3-yl]-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-[(3R*,4S*)-1-cyclohexyl-4-cyclopropyl-3-pyrrolidinyl]-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.616947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9995737
• LogD (pH = 7.4): -1.0700253
• Log P: 1.0686069
• 摩尔折射率: 101.4133 cm^3
• 极化性: 39.085453 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.01
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6