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

• ChemBase编号: 473282
• 分子式: C19H24ClN3OS
• 平均质量: 377.93136
• 单一同位素质量: 377.13286108
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(C(=O)C1NCC2(C1)CCNCC2)C
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N(Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C19H24ClN3OS/c1-23(11-16-17(20)13-4-2-3-5-15(13)25-16)18(24)14-10-19(12-22-14)6-8-21-9-7-19/h2-5,14,21-22H,6-12H2,1H3
• InChIKey: OQKXBQZCGOMEJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.9598696
• LogD (pH = 7.4): -2.6975794
• Log P: 2.4832795
• 摩尔折射率: 102.3214 cm^3
• 极化性: 41.441914 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.52
• LOG S: -4.96
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3