N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]phenyl}pentanamide

• ChemBase编号: 525877
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2cc(NC(=O)CCCC)ccc2)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-3-9-19(25)21-16-8-6-7-15(12-16)20(26)23-13-17(18(24)14-23)22-10-4-5-11-22/h6-8,12,17-18,24H,2-5,9-11,13-14H2,1H3,(H,21,25)/t17-,18-/m0/s1
• InChIKey: HRWPEPUOJDLMHQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]phenyl}pentanamide
• IUPAC传统名: N-{3-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidine-1-carbonyl]phenyl}pentanamide
• 别名: N-(3-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]carbonyl}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 13.662806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9212866
• LogD (pH = 7.4): 0.8513116
• Log P: 1.7809709
• 摩尔折射率: 102.8455 cm^3
• 极化性: 38.990826 Å^3
• 极化表面积: 72.88 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: 2.3
• LOG S: -3.79
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6