methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(3-methylpyridin-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 437238
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)OC)C)C(=O)NCc1c(cncc1)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1C)C(=O)NCc1ccncc1C
• InChI: InChI=1S/C23H29N3O3/c1-15-8-6-7-9-18(15)20-19(12-23(3,26(20)4)22(28)29-5)21(27)25-14-17-10-11-24-13-16(17)2/h6-11,13,19-20H,12,14H2,1-5H3,(H,25,27)/t19-,20-,23-/m0/s1
• InChIKey: UKHXJORFPUDLTP-JTAQYXEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(3-methylpyridin-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-{[(3-methylpyridin-4-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-({[(3-methyl-4-pyridinyl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.422982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5698007
• LogD (pH = 7.4): 2.521814
• Log P: 2.9778357
• 摩尔折射率: 112.4671 cm^3
• 极化性: 43.732784 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.08
• LOG S: -3.43
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5