2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 534420
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-21(2)19-5-3-16(4-6-19)11-20(25)23-13-17(18(14-23)15-24)12-22-7-9-26-10-8-22/h3-6,17-18,24H,7-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: IFBKJCLOBMTRCP-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-{[4-(dimethylamino)phenyl]acetyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5522933
• LogD (pH = 7.4): 3.065954E-4
• Log P: 0.1951929
• 摩尔折射率: 104.3551 cm^3
• 极化性: 39.838448 Å^3
• 极化表面积: 56.25 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: 0.11
• LOG S: -3.24
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6