N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 851803
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: n1c(C(=O)N[C@H]2C[C@H](N(C2)C2CCCC2)C(=O)NCC)ccc(=O)n1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C18H27N5O3/c1-3-19-18(26)15-10-12(11-23(15)13-6-4-5-7-13)20-17(25)14-8-9-16(24)22(2)21-14/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,19,26)(H,20,25)/t12-,15-/m0/s1
• InChIKey: UQXWGTDEMGVWKL-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cyclopentyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-{(3S,5S)-1-cyclopentyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.05752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1336403
• LogD (pH = 7.4): -0.4168342
• Log P: 0.0881353
• 摩尔折射率: 98.1442 cm^3
• 极化性: 37.38085 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.51
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5