1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 494268
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)CCCc2sccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C18H28N2O3S/c21-14-16-13-20(12-15(16)11-19-6-8-23-9-7-19)18(22)5-1-3-17-4-2-10-24-17/h2,4,10,15-16,21H,1,3,5-9,11-14H2/t15-,16-/m1/s1
• InChIKey: XEBRAMJTLZBYJM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[4-(2-thienyl)butanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7640085
• LogD (pH = 7.4): 0.69560575
• Log P: 0.8891677
• 摩尔折射率: 96.1724 cm^3
• 极化性: 37.370667 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7