N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-4-(morpholin-4-yl)butanamide

• ChemBase编号: 721509
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(c2ncccn2)C[C@@H]([C@H](C1)NC(=O)CCCN1CCOCC1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)c1ncccn1)CCCN1CCOCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(3-1-8-23-9-11-26-12-10-23)22-17-14-24(13-16(17)15-4-5-15)19-20-6-2-7-21-19/h2,6-7,15-17H,1,3-5,8-14H2,(H,22,25)/t16-,17+/m1/s1
• InChIKey: ZPRKNCYVISWXJB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-4-(morpholin-4-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(pyrimidin-2-yl)pyrrolidin-3-yl]-4-(morpholin-4-yl)butanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]-4-(4-morpholinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.359183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0588399
• LogD (pH = 7.4): 0.49363354
• Log P: 0.7524874
• 摩尔折射率: 100.7788 cm^3
• 极化性: 38.557365 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 0.74
• LOG S: -2.45
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7