1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 458814
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)c1n(ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H29N3O4/c1-13-7-21(8-14(2)26-13)9-15-10-22(11-16(15)12-23)19(25)18(24)17-5-4-6-20(17)3/h4-6,13-16,23H,7-12H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: YXTFDTVJKHHGJT-QKPAOTATSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 15.417321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5881579
• LogD (pH = 7.4): -0.15515487
• Log P: 0.023353772
• 摩尔折射率: 99.1872 cm^3
• 极化性: 38.252808 Å^3
• 极化表面积: 75.01 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: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.91
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5