N-[(3R,4S)-4-cyclopropyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 331922
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(ccn1)C)CN1C[C@@H]([C@@H](NC(=O)CCN2C(=O)CCC2)C1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)Cc1nccn1C)CCN1CCCC1=O
• InChI: InChI=1S/C19H29N5O2/c1-22-10-7-20-17(22)13-23-11-15(14-4-5-14)16(12-23)21-18(25)6-9-24-8-2-3-19(24)26/h7,10,14-16H,2-6,8-9,11-13H2,1H3,(H,21,25)/t15-,16+/m1/s1
• InChIKey: YTCKINNYCZZDCP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.529853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1410818
• LogD (pH = 7.4): -0.7949284
• Log P: -0.6073263
• 摩尔折射率: 98.7981 cm^3
• 极化性: 38.30201 Å^3
• 极化表面积: 70.47 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: -0.33
• LOG S: -2.85
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7