N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide

• ChemBase编号: 795133
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCCCC2)C1)C1CC1)Cc1ncc[nH]1
• Canonical SMILES: O=C(CN1CCCCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C19H29N5O2/c25-18(13-24-9-3-1-2-4-19(24)26)22-16-11-23(10-15(16)14-5-6-14)12-17-20-7-8-21-17/h7-8,14-16H,1-6,9-13H2,(H,20,21)(H,22,25)/t15-,16+/m1/s1
• InChIKey: HOMJXSWOVPQLGI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-2-(2-oxoazepan-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinyl]-2-(2-oxo-1-azepanyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.617556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5202072
• LogD (pH = 7.4): -0.31576154
• Log P: -0.17887779
• 摩尔折射率: 98.404 cm^3
• 极化性: 38.38135 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.39
• LOG S: -2.15
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6