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

• ChemBase编号: 528672
• 分子式: C17H26ClN3O3
• 平均质量: 355.85964
• 单一同位素质量: 355.16626939
• SMILES: N1(C(=O)c2oc(cc2)Cl)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(o1)Cl
• InChI: InChI=1S/C17H26ClN3O3/c1-19-5-2-6-20(8-7-19)9-13-10-21(11-14(13)12-22)17(23)15-3-4-16(18)24-15/h3-4,13-14,22H,2,5-12H2,1H3/t13-,14-/m1/s1
• InChIKey: YYCRAFCYJXAIPU-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.992411
• LogD (pH = 7.4): -2.4192474
• Log P: -0.3881346
• 摩尔折射率: 94.9129 cm^3
• 极化性: 36.354073 Å^3
• 极化表面积: 60.16 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.17
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4