6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 380511
• 分子式: C24H26ClN3O2S
• 平均质量: 456.00014
• 单一同位素质量: 455.14342577
• SMILES: C1(C2(C1)CCN(Cc1oc(c3c(Cl)cccc3)cc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(o1)c1ccccc1Cl)N(Cc1cscn1)C
• InChI: InChI=1S/C24H26ClN3O2S/c1-27(13-17-15-31-16-26-17)23(29)20-12-24(20)8-10-28(11-9-24)14-18-6-7-22(30-18)19-4-2-3-5-21(19)25/h2-7,15-16,20H,8-14H2,1H3
• InChIKey: VFMYEXGEQZXQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[5-(2-chlorophenyl)furan-2-yl]methyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[5-(2-chlorophenyl)-2-furyl]methyl}-N-methyl-N-(1,3-thiazol-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4821128
• LogD (pH = 7.4): 2.2097943
• Log P: 3.4477587
• 摩尔折射率: 123.3279 cm^3
• 极化性: 48.919216 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6