N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 497152
• 分子式: C18H22ClN3OS
• 平均质量: 363.90478
• 单一同位素质量: 363.11721102
• SMILES: c1(c2c(sc1)ccc(c2)Cl)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1csc2c1cc(Cl)cc2
• InChI: InChI=1S/C18H22ClN3OS/c19-13-1-2-16-14(7-13)12(10-24-16)9-21-17(23)15-8-18(11-22-15)3-5-20-6-4-18/h1-2,7,10,15,20,22H,3-6,8-9,11H2,(H,21,23)
• InChIKey: JUIGVZKAMBRDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1-benzothiophen-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(5-chloro-1-benzothien-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.733884
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -4.313575
• LogD (pH = 7.4): -3.0236263
• Log P: 2.1271641
• 摩尔折射率: 97.6406 cm^3
• 极化性: 39.569923 Å^3
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.61
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3