1-{4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one

• ChemBase编号: 660005
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCCN1C(=O)CCCC1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-26-16-7-4-6-15(12-16)17-13-23(14-18(17)21)20(25)9-5-11-22-10-3-2-8-19(22)24/h4,6-7,12,17-18H,2-3,5,8-11,13-14,21H2,1H3/t17-,18+/m1/s1
• InChIKey: SIBCDAZIVHRHFT-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one
• IUPAC传统名: 1-{4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one
• 别名: 1-{4-[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5566988
• LogD (pH = 7.4): -1.2210392
• Log P: 0.3393765
• 摩尔折射率: 100.4012 cm^3
• 极化性: 39.273563 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6