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

• ChemBase编号: 819236
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CCN2C(=O)CCC2)C1)C1CC1)Cc1ncccc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccn1)CCN1CCCC1=O
• InChI: InChI=1S/C20H28N4O2/c25-19(8-11-24-10-3-5-20(24)26)22-18-14-23(13-17(18)15-6-7-15)12-16-4-1-2-9-21-16/h1-2,4,9,15,17-18H,3,5-8,10-14H2,(H,22,25)/t17-,18+/m1/s1
• InChIKey: PHLUPLGVZCAYLW-MSOLQXFVSA-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]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-pyridinylmethyl)-3-pyrrolidinyl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.449341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8730038
• LogD (pH = 7.4): -0.25336865
• Log P: 0.07810065
• 摩尔折射率: 98.9405 cm^3
• 极化性: 38.811817 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.55
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7