(2S,4R)-N,N-diethyl-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 683943
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cc3c(cc2C)OCCO3)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc2OCCOc2cc1C)CC
• InChI: InChI=1S/C20H29N3O4/c1-5-23(6-2)20(25)16-10-14(12-22(16)4)21-19(24)15-11-18-17(9-13(15)3)26-7-8-27-18/h9,11,14,16H,5-8,10,12H2,1-4H3,(H,21,24)/t14-,16+/m1/s1
• InChIKey: FGDBDIBILTYSPU-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-methyl-4-{[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.08956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36003515
• LogD (pH = 7.4): 0.957504
• Log P: 1.0849276
• 摩尔折射率: 103.5601 cm^3
• 极化性: 39.679237 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5