(2S,4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 456573
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H25N3O3/c1-11(2)19-17(21)14-8-13(18)10-20(14)9-12-3-4-15-16(7-12)23-6-5-22-15/h3-4,7,11,13-14H,5-6,8-10,18H2,1-2H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: JFZYGAZXLOWYCC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.080953
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.581645
• LogD (pH = 7.4): -1.4797833
• Log P: 0.4590492
• 摩尔折射率: 87.7907 cm^3
• 极化性: 34.74245 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.63
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4