[(3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 401806
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C19H31N3O3S/c1-20-6-3-7-21(9-8-20)10-15-11-22(12-16(15)13-23)19(24)18-5-4-17(26-18)14-25-2/h4-5,15-16,23H,3,6-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: QGHLNZTXDHKUSV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4590373
• LogD (pH = 7.4): -1.8928738
• Log P: 0.15366097
• 摩尔折射率: 105.9572 cm^3
• 极化性: 40.539772 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.93
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6