(3R)-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase编号: 498637
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(Cc2cc(OCCN3CCOCC3)ccc2)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C17H26N2O3/c20-16-4-5-19(14-16)13-15-2-1-3-17(12-15)22-11-8-18-6-9-21-10-7-18/h1-3,12,16,20H,4-11,13-14H2/t16-/m1/s1
• InChIKey: JHQBCQHUJDRMDV-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: (3R)-1-[3-(2-morpholin-4-ylethoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8466835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.183969
• LogD (pH = 7.4): -0.31328735
• Log P: 0.81521523
• 摩尔折射率: 87.0164 cm^3
• 极化性: 34.164078 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -0.48
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6