[(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 502900
• 分子式: C16H23Cl2N3O2
• 平均质量: 360.27872
• 单一同位素质量: 359.11673235
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCOCC2)c(Cl)cncc1Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H23Cl2N3O2/c17-15-5-19-6-16(18)14(15)10-21-8-12(13(9-21)11-22)7-20-1-3-23-4-2-20/h5-6,12-13,22H,1-4,7-11H2/t12-,13-/m1/s1
• InChIKey: CJVDLSWOVBBSPQ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3,5-dichloropyridin-4-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(3,5-dichloropyridin-4-yl)methyl]-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): -1.9758904
• LogD (pH = 7.4): 0.112086646
• Log P: 0.7408049
• 摩尔折射率: 92.9987 cm^3
• 极化性: 36.415398 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.26
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 5