4-[(5-chlorothiophen-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 549329
• 分子式: C18H26ClN3OS
• 平均质量: 367.93654
• 单一同位素质量: 367.14851115
• SMILES: C12(N(CCN(C1)Cc1sc(cc1)Cl)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(s1)Cl
• InChI: InChI=1S/C18H26ClN3OS/c1-3-9-22-10-8-18(7-6-17(22)23)14-21(12-11-20(18)2)13-15-4-5-16(19)24-15/h3-5H,1,6-14H2,2H3
• InChIKey: SIJABXSKLDSQHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chlorothiophen-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-chlorothiophen-2-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(5-chloro-2-thienyl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.117896535
• LogD (pH = 7.4): 1.6452895
• Log P: 2.6919713
• 摩尔折射率: 100.2789 cm^3
• 极化性: 39.250866 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.96
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4