(3S,4S)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 516438
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)Cc1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1ccnc1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-27-20-6-4-5-17(21(20)28-12-11-23-10-7-22-16-23)13-24-14-18(19(26)15-24)25-8-2-3-9-25/h4-7,10,16,18-19,26H,2-3,8-9,11-15H2,1H3/t18-,19-/m0/s1
• InChIKey: BBSPGSALXJXBEE-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185033
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6654396
• LogD (pH = 7.4): -0.69201535
• Log P: 1.1885761
• 摩尔折射率: 108.6914 cm^3
• 极化性: 42.322327 Å^3
• 极化表面积: 62.99 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: 1.63
• LOG S: -2.4
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8