(2S,4S)-4-amino-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 525386
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc2OCCCOc2cc1OC)N
• InChI: InChI=1S/C17H25N3O4/c1-19-17(21)13-7-12(18)10-20(13)9-11-6-15-16(8-14(11)22-2)24-5-3-4-23-15/h6,8,12-13H,3-5,7,9-10,18H2,1-2H3,(H,19,21)/t12-,13-/m0/s1
• InChIKey: XAPIQUBNXUNBLZ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.992772
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4032807
• LogD (pH = 7.4): -2.3491106
• Log P: -0.4120453
• 摩尔折射率: 89.9519 cm^3
• 极化性: 35.435062 Å^3
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.16
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 4