(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(3-propyl-1H-pyrazole-5-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 658795
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)CCCN2CCOCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C19H29N5O4/c1-2-4-14-11-15(21-20-14)18(25)23-12-16-17(13-23)28-19(26)24(16)6-3-5-22-7-9-27-10-8-22/h11,16-17H,2-10,12-13H2,1H3,(H,20,21)/t16-,17+/m0/s1
• InChIKey: VYNOAFIXJXHGGX-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(3-propyl-1H-pyrazole-5-carbonyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-5-(5-propyl-2H-pyrazole-3-carbonyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-5-[(3-propyl-1H-pyrazol-5-yl)carbonyl]hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• Acid pKa: 9.765507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9513216
• LogD (pH = 7.4): 0.19249631
• Log P: 0.2733161
• 摩尔折射率: 103.5894 cm^3
• 极化性: 39.542316 Å^3
• 极化表面积: 91.0 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: 6
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.5
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 7