N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 752416
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: C1(=O)NC(=O)C(N1CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCO)(C)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C17H28N4O4/c1-17(2)15(24)19-16(25)21(17)10-14(23)18-13-9-20(6-3-7-22)8-12(13)11-4-5-11/h11-13,22H,3-10H2,1-2H3,(H,18,23)(H,19,24,25)/t12-,13+/m1/s1
• InChIKey: AZBBHMMCPYLJCJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-hydroxypropyl)-3-pyrrolidinyl]-2-(5,5-dimethyl-2,4-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.168462
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.391164
• LogD (pH = 7.4): -2.7527165
• Log P: -1.5104539
• 摩尔折射率: 91.4607 cm^3
• 极化性: 35.709564 Å^3
• 极化表面积: 101.98 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: 5
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.18
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 7