1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 574031
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: N1(C(=O)CCn2c(ncc2)C)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C19H32N4O3/c1-14-8-21(9-15(2)26-14)10-17-11-23(12-18(17)13-24)19(25)4-6-22-7-5-20-16(22)3/h5,7,14-15,17-18,24H,4,6,8-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
• InChIKey: FSPZKQCJJPDLPY-CYGHRXIMSA-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]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0397916
• LogD (pH = 7.4): -1.5460451
• Log P: -0.7741824
• 摩尔折射率: 100.5327 cm^3
• 极化性: 39.13785 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.52
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6