(3S,4S)-4-(dimethylamino)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase编号: 733032
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(OCCCN2CCOCC2)cccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccccc1OCCCN1CCOCC1)C
• InChI: InChI=1S/C20H33N3O3/c1-21(2)18-15-23(16-19(18)24)14-17-6-3-4-7-20(17)26-11-5-8-22-9-12-25-13-10-22/h3-4,6-7,18-19,24H,5,8-16H2,1-2H3/t18-,19-/m0/s1
• InChIKey: AOPTXMCBGCEQBK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-[2-(3-morpholin-4-ylpropoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8905663
• LogD (pH = 7.4): -0.86115944
• Log P: 0.8936268
• 摩尔折射率: 104.7057 cm^3
• 极化性: 41.21686 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.04
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8