(2S,4S)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 522446
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NCc1cc2c(OCO2)cc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H27N3O3/c1-26-25(29)22-12-20(27-13-17-9-10-23-24(11-17)31-16-30-23)15-28(22)14-19-7-4-6-18-5-2-3-8-21(18)19/h2-11,20,22,27H,12-16H2,1H3,(H,26,29)/t20-,22-/m0/s1
• InChIKey: LZFORVSDCGAPJJ-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(1,3-benzodioxol-5-ylmethyl)amino]-N-methyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.530943
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4001494
• LogD (pH = 7.4): 1.3111594
• Log P: 2.9422975
• 摩尔折射率: 119.2702 cm^3
• 极化性: 48.17168 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 3.48
• LOG S: -2.5
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6