N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 830352
• 分子式: C28H31N5OS
• 平均质量: 485.64364
• 单一同位素质量: 485.22493164
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: Cn1c(CCNC(=O)C2CC32CCN(CC3)Cc2cnc(s2)c2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C28H31N5OS/c1-32-24-10-6-5-9-23(24)31-25(32)11-14-29-26(34)22-17-28(22)12-15-33(16-13-28)19-21-18-30-27(35-21)20-7-3-2-4-8-20/h2-10,18,22H,11-17,19H2,1H3,(H,29,34)
• InChIKey: RSULDLIYOOSWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.538559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91230834
• LogD (pH = 7.4): 2.8486128
• Log P: 3.888416
• 摩尔折射率: 149.4633 cm^3
• 极化性: 55.604824 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.15
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7