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

• ChemBase编号: 525405
• 分子式: C20H33N3O2S
• 平均质量: 379.55992
• 单一同位素质量: 379.22934831
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)cc(sc1)C(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1csc(c1)C(C)C
• InChI: InChI=1S/C20H33N3O2S/c1-15(2)19-9-16(14-26-19)20(25)23-11-17(18(12-23)13-24)10-22-6-4-5-21(3)7-8-22/h9,14-15,17-18,24H,4-8,10-13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: IKCKHRZWDGNAJZ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2342155
• LogD (pH = 7.4): -0.67908037
• Log P: 1.3904539
• 摩尔折射率: 108.8738 cm^3
• 极化性: 41.585014 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.8
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5