9-(cyclopropylmethyl)-1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 502167
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: n1c(scc1CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H31N5OS/c1-20-18-21-16(13-26-18)12-23-10-9-22(2)19(14-23)6-5-17(25)24(8-7-19)11-15-3-4-15/h13,15H,3-12,14H2,1-2H3,(H,20,21)
• InChIKey: LFIYCDFBNCYXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.687548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9563098
• LogD (pH = 7.4): -0.21150751
• Log P: 0.9556696
• 摩尔折射率: 106.5569 cm^3
• 极化性: 40.782055 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.4
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5