[(3R,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 646316
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c(OC2CCCC2)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C22H34N2O3/c25-17-20-16-24(15-19(20)14-23-9-11-26-12-10-23)13-18-5-1-4-8-22(18)27-21-6-2-3-7-21/h1,4-5,8,19-21,25H,2-3,6-7,9-17H2/t19-,20-/m1/s1
• InChIKey: YXOGCCNGJCSNDZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[2-(cyclopentyloxy)benzyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9089164
• LogD (pH = 7.4): 0.37539247
• Log P: 1.9474186
• 摩尔折射率: 108.4224 cm^3
• 极化性: 42.64517 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.4
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7