N-[(3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 624096
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)CN2C(=O)CCCC2)C1)C1CC1
• Canonical SMILES: O=C(CN1CCCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cncn1C
• InChI: InChI=1S/C19H29N5O2/c1-22-13-20-8-15(22)9-23-10-16(14-5-6-14)17(11-23)21-18(25)12-24-7-3-2-4-19(24)26/h8,13-14,16-17H,2-7,9-12H2,1H3,(H,21,25)/t16-,17+/m1/s1
• InChIKey: MKLGWSLTUPCIBW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2837105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6889296
• LogD (pH = 7.4): -1.1270427
• Log P: -0.5529357
• 摩尔折射率: 99.2502 cm^3
• 极化性: 38.301178 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.41
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6