N-[(3S,4R)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 461138
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(Cc2c(cc3c(c2)OCCCO3)OC)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cc2OCCCOc2cc1OC
• InChI: InChI=1S/C20H30N2O4/c1-4-6-15-11-22(13-17(15)21-14(2)23)12-16-9-19-20(10-18(16)24-3)26-8-5-7-25-19/h9-10,15,17H,4-8,11-13H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
• InChIKey: DMXJLEYPHHJIFT-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.215934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49036044
• LogD (pH = 7.4): 1.2081655
• Log P: 1.6685891
• 摩尔折射率: 100.4653 cm^3
• 极化性: 39.418964 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6