6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 396505
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(Cc1cc3c(nsn3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)nsn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H32N4O2S/c32-25(28-19-27(10-14-33-15-11-27)21-4-2-1-3-5-21)22-17-26(22)8-12-31(13-9-26)18-20-6-7-23-24(16-20)30-34-29-23/h1-7,16,22H,8-15,17-19H2,(H,28,32)
• InChIKey: WTBKMBBZHADABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,1,3-benzothiadiazol-5-ylmethyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.759784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2489946
• LogD (pH = 7.4): 2.9964442
• Log P: 3.6050477
• 摩尔折射率: 135.192 cm^3
• 极化性: 53.24781 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.41
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6