N-[(3R,4S)-4-propyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 503821
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@@H]([C@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H29N3O3/c1-3-6-15-11-22(13-17(15)20-14(2)23)19(24)18-8-7-16(25-18)12-21-9-4-5-10-21/h7-8,15,17H,3-6,9-13H2,1-2H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: WCDXKAGZGALRKU-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-propyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-propyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-propyl-1-[5-(1-pyrrolidinylmethyl)-2-furoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.997969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4322296
• LogD (pH = 7.4): 0.3176468
• Log P: 0.9372058
• 摩尔折射率: 96.8605 cm^3
• 极化性: 37.106567 Å^3
• 极化表面积: 65.79 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: 0.77
• LOG S: -2.39
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6