1-(pyridin-3-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane

• ChemBase编号: 783024
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c26-21(20-7-6-19(27-20)17-23-9-1-2-10-23)25-12-4-11-24(13-14-25)16-18-5-3-8-22-15-18/h3,5-8,15H,1-2,4,9-14,16-17H2
• InChIKey: HZSBVWJOWUGOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1,4-diazepane
• 别名: 1-(3-pyridinylmethyl)-4-[5-(1-pyrrolidinylmethyl)-2-furoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8482802
• LogD (pH = 7.4): 0.25209743
• Log P: 1.0125602
• 摩尔折射率: 106.6531 cm^3
• 极化性: 40.57337 Å^3
• 极化表面积: 52.82 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.15
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5