1,9-dimethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 399908
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c1(ncc(s1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C)N1CCCC1
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H31N5OS/c1-21-10-7-19(6-5-17(21)25)15-23(12-11-22(19)2)14-16-13-20-18(26-16)24-8-3-4-9-24/h13H,3-12,14-15H2,1-2H3
• InChIKey: XVYWFVRVJANNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5987514
• LogD (pH = 7.4): 0.15568115
• Log P: 1.267123
• 摩尔折射率: 106.697 cm^3
• 极化性: 40.784058 Å^3
• 极化表面积: 42.92 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: 4
• 质子供体: 0
• Log P: -0.2
• LOG S: -3.09
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 3