1-methyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 620742
• 分子式: C20H32N4OS
• 平均质量: 376.55928
• 单一同位素质量: 376.22968266
• SMILES: C12(N(CCN(C1)Cc1scc(c1)CN1CCCC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C20H32N4OS/c1-22-10-11-24(16-20(22)5-4-19(25)21-7-6-20)14-18-12-17(15-26-18)13-23-8-2-3-9-23/h12,15H,2-11,13-14,16H2,1H3,(H,21,25)
• InChIKey: ZVDZWOVHMRWIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.501078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7595057
• LogD (pH = 7.4): -1.4237698
• Log P: 1.3141991
• 摩尔折射率: 108.3385 cm^3
• 极化性: 42.040104 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.14
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4