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

• ChemBase编号: 632865
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=O)NC(=O)CN1CC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1cnccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5O3/c24-16(10-23-11-17(25)21-18(23)26)20-15-9-22(8-14(15)13-3-4-13)7-12-2-1-5-19-6-12/h1-2,5-6,13-15H,3-4,7-11H2,(H,20,24)(H,21,25,26)/t14-,15+/m1/s1
• InChIKey: KCCXXPKJYRNSDC-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.744731
• LogD (pH = 7.4): -1.9728935
• Log P: -1.2668636
• 摩尔折射率: 93.5515 cm^3
• 极化性: 36.38669 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: -1.23
• LOG S: -0.77
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6