3-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide

• ChemBase编号: 654567
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NCc1c(OC)cccc1)C(C)C)NC(=O)C
• Canonical SMILES: COc1ccccc1CNC(=O)CCN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C20H31N3O3/c1-14(2)17-12-23(13-18(17)22-15(3)24)10-9-20(25)21-11-16-7-5-6-8-19(16)26-4/h5-8,14,17-18H,9-13H2,1-4H3,(H,21,25)(H,22,24)/t17-,18+/m0/s1
• InChIKey: RHQHQPZOJOVABH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
• 别名: 3-[(3S*,4R*)-3-(acetylamino)-4-isopropylpyrrolidin-1-yl]-N-(2-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.362124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2010744
• LogD (pH = 7.4): -0.68574625
• Log P: 1.0696768
• 摩尔折射率: 102.093 cm^3
• 极化性: 39.998463 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8