2-(4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 434790
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccc(cc1)OCC(=O)N1CCOCC1)C
• InChI: InChI=1S/C19H29N3O4/c1-20(2)17-12-21(13-18(17)23)11-15-3-5-16(6-4-15)26-14-19(24)22-7-9-25-10-8-22/h3-6,17-18,23H,7-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: IWVMWGONXIXSKV-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methyl}phenoxy)-1-(morpholin-4-yl)ethanone
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.349541
• LogD (pH = 7.4): -1.7138318
• Log P: -0.0665846
• 摩尔折射率: 99.5214 cm^3
• 极化性: 39.068886 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.6
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 6