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

• ChemBase编号: 834239
• 分子式: C27H30N4OS
• 平均质量: 458.6183
• 单一同位素质量: 458.2140326
• SMILES: C12(C(C1)C(=O)NCCc1nc3c(n1C)cccc3)CCN(Cc1sc3c(c1)cccc3)CC2
• Canonical SMILES: Cn1c(CCNC(=O)C2CC32CCN(CC3)Cc2cc3c(s2)cccc3)nc2c1cccc2
• InChI: InChI=1S/C27H30N4OS/c1-30-23-8-4-3-7-22(23)29-25(30)10-13-28-26(32)21-17-27(21)11-14-31(15-12-27)18-20-16-19-6-2-5-9-24(19)33-20/h2-9,16,21H,10-15,17-18H2,1H3,(H,28,32)
• InChIKey: DDDXTLLSJZVEMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.815172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65480375
• LogD (pH = 7.4): 2.3678966
• Log P: 4.080878
• 摩尔折射率: 132.4934 cm^3
• 极化性: 53.745983 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.64
• LOG S: -5.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6