4-[(5-cyclopentylthiophen-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 775523
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: C12(N(CCN(C1)Cc1sc(cc1)C1CCCC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C21H33N3OS/c1-22-12-11-21(10-9-20(22)25)16-24(14-13-23(21)2)15-18-7-8-19(26-18)17-5-3-4-6-17/h7-8,17H,3-6,9-16H2,1-2H3
• InChIKey: PCVAPIBHTKUIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopentylthiophen-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-cyclopentylthiophen-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-cyclopentyl-2-thienyl)methyl]-1,9-dimethyl-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): -0.14044032
• LogD (pH = 7.4): 1.5108808
• Log P: 2.9935408
• 摩尔折射率: 108.6032 cm^3
• 极化性: 42.277622 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.91
• LOG S: -4.42
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3