2-[(5-chlorothiophen-2-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 781405
• 分子式: C17H23ClN2OS
• 平均质量: 338.89532
• 单一同位素质量: 338.12196205
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(s1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H23ClN2OS/c18-15-5-4-14(22-15)11-19-9-7-17(12-19)6-1-8-20(16(17)21)10-13-2-3-13/h4-5,13H,1-3,6-12H2
• InChIKey: BNKAFTCORKNLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chlorothiophen-2-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-chlorothiophen-2-yl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-chloro-2-thienyl)methyl]-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.32115895
• LogD (pH = 7.4): 2.0332077
• Log P: 3.330051
• 摩尔折射率: 90.0102 cm^3
• 极化性: 35.407013 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4