1-acetyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]piperidine-4-carboxamide

• ChemBase编号: 424862
• 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)C2CCN(C(=O)C)CC2)C1)C1CC1)Cc1ncc[nH]1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H29N5O2/c1-13(25)24-8-4-15(5-9-24)19(26)22-17-11-23(10-16(17)14-2-3-14)12-18-20-6-7-21-18/h6-7,14-17H,2-5,8-12H2,1H3,(H,20,21)(H,22,26)/t16-,17+/m1/s1
• InChIKey: ISLBYHKZHADOHH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(3R,4S)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(3R*,4S*)-4-cyclopropyl-1-(1H-imidazol-2-ylmethyl)-3-pyrrolidinyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.617895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0054927
• LogD (pH = 7.4): -0.8268518
• Log P: -0.69989073
• 摩尔折射率: 98.604 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.91
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5