4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 379752
• 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)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C19H24ClN3OS/c1-22-10-11-23(13-19(22)7-6-17(24)21-9-8-19)12-16-18(20)14-4-2-3-5-15(14)25-16/h2-5H,6-13H2,1H3,(H,21,24)
• InChIKey: XHYGDYUDOCHLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(3-chloro-1-benzothien-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.8937025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3256363
• LogD (pH = 7.4): 1.3947262
• Log P: 2.6666324
• 摩尔折射率: 103.2939 cm^3
• 极化性: 41.44188 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.5
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2