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

• ChemBase编号: 444661
• 分子式: C19H28ClN3O2
• 平均质量: 365.89752
• 单一同位素质量: 365.18700483
• SMILES: [C@@H]1([C@@H](CN(C1)CCC(=O)NCc1c(Cl)cccc1)C(C)C)NC(=O)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C19H28ClN3O2/c1-13(2)16-11-23(12-18(16)22-14(3)24)9-8-19(25)21-10-15-6-4-5-7-17(15)20/h4-7,13,16,18H,8-12H2,1-3H3,(H,21,25)(H,22,24)/t16-,18+/m0/s1
• InChIKey: VAUDNJDCYCEDPY-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.984645
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4377613
• LogD (pH = 7.4): 0.07970184
• Log P: 1.8313928
• 摩尔折射率: 100.4346 cm^3
• 极化性: 39.352966 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7