1-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 395781
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C[C@@H]([C@H](C1)N)c1ccc(cc1)OC)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H25N3O3/c1-14-4-3-5-20(25)23(14)11-10-19(24)22-12-17(18(21)13-22)15-6-8-16(26-2)9-7-15/h3-9,17-18H,10-13,21H2,1-2H3/t17-,18+/m1/s1
• InChIKey: DQZBAQKFNWFMME-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5035357
• LogD (pH = 7.4): -1.1996496
• Log P: 0.40469056
• 摩尔折射率: 102.6517 cm^3
• 极化性: 38.78817 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.77
• 极化表面积: 77.56 Å^2
• 可自由旋转的化学键: 5