[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 435836
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)SC)C
• InChI: InChI=1S/C18H28N2O3S/c1-19(8-9-23-2)10-15-11-20(12-16(15)13-21)18(22)14-4-6-17(24-3)7-5-14/h4-7,15-16,21H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: RCTLCRMIIWSTPI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[4-(methylthio)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2615004
• LogD (pH = 7.4): -0.6399775
• Log P: 0.90672576
• 摩尔折射率: 100.603 cm^3
• 极化性: 38.57139 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.58
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8