N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 448967
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N[C@@H]1[C@H](CN(C1)CC(=O)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)Cn1nc(C)c(cc1=O)C)CC(=O)N)C
• InChI: InChI=1S/C17H27N5O3/c1-10(2)13-6-21(8-15(18)23)7-14(13)19-16(24)9-22-17(25)5-11(3)12(4)20-22/h5,10,13-14H,6-9H2,1-4H3,(H2,18,23)(H,19,24)/t13-,14+/m1/s1
• InChIKey: IPAIXHJQJUHCSK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-isopropylpyrrolidin-3-yl]-2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-isopropyl-3-pyrrolidinyl]-2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.121878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6964526
• LogD (pH = 7.4): -1.1718471
• Log P: -0.9341559
• 摩尔折射率: 94.5532 cm^3
• 极化性: 36.26492 Å^3
• 极化表面积: 108.1 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: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.11
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 6