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

• ChemBase编号: 636663
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1ncccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O3/c24-16(11-23-17(25)7-20-18(23)26)21-15-10-22(9-14(15)12-4-5-12)8-13-3-1-2-6-19-13/h1-3,6,12,14-15H,4-5,7-11H2,(H,20,26)(H,21,24)/t14-,15+/m1/s1
• InChIKey: PKDGXNRTKZOCPI-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.151603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9559884
• LogD (pH = 7.4): -1.3475211
• Log P: -1.0295233
• 摩尔折射率: 93.0293 cm^3
• 极化性: 36.387497 Å^3
• 极化表面积: 94.64 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: -1.36
• LOG S: -0.66
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6