1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 654982
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H29N3O4/c1-12-17(13(2)20-18(12)14(3)24)19(25)22-9-15(16(10-22)11-23)8-21-4-6-26-7-5-21/h15-16,20,23H,4-11H2,1-3H3/t15-,16-/m1/s1
• InChIKey: YNEXZNAZAHNCHQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.469623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5897814
• LogD (pH = 7.4): -0.6656447
• Log P: -0.6225009
• 摩尔折射率: 101.1051 cm^3
• 极化性: 37.976818 Å^3
• 极化表面积: 85.87 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: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.18
• 极化表面积: 85.87 Å^2
• 可自由旋转的化学键: 5