[(3R,4R)-4-(morpholin-4-ylmethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 486431
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H28N2O2S/c24-16-19-14-23(13-18(19)12-22-8-10-25-11-9-22)15-20-6-7-21(26-20)17-4-2-1-3-5-17/h1-7,18-19,24H,8-16H2/t18-,19-/m1/s1
• InChIKey: DVMLUDKERGJHHQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[(5-phenylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[(5-phenyl-2-thienyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7825925
• LogD (pH = 7.4): -0.011768633
• Log P: 2.307201
• 摩尔折射率: 107.3562 cm^3
• 极化性: 43.109844 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.53
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6