methyl (2S,4R)-4-(3-methoxybenzamido)-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate

• ChemBase编号: 583087
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(OC)ccc2)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C25H26N2O4/c1-30-21-11-6-9-18(13-21)24(28)26-20-14-23(25(29)31-2)27(16-20)15-19-10-5-8-17-7-3-4-12-22(17)19/h3-13,20,23H,14-16H2,1-2H3,(H,26,28)/t20-,23+/m1/s1
• InChIKey: FDVGNMDHPBNGBT-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(3-methoxybenzamido)-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(3-methoxybenzamido)-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-[(3-methoxybenzoyl)amino]-1-(1-naphthylmethyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.685835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4215953
• LogD (pH = 7.4): 3.3614705
• Log P: 3.4065208
• 摩尔折射率: 118.7438 cm^3
• 极化性: 47.231056 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.57
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5