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

• ChemBase编号: 337221
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C18H29N3O2S/c1-14-4-5-17(24-14)18(23)21-11-15(16(12-21)13-22)10-20-7-3-6-19(2)8-9-20/h4-5,15-16,22H,3,6-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: YCTNUNYCRGUEMV-HZPDHXFCSA-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-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(5-methyl-2-thienyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.826916
• LogD (pH = 7.4): -1.2656767
• Log P: 0.7913056
• 摩尔折射率: 99.6623 cm^3
• 极化性: 37.913437 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.33
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4