9-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 616819
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)c1cc3c(nc(s3)N)c(c1)C)CC2
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C18H23N5O2S/c1-11-9-12(10-13-14(11)21-17(19)26-13)15(24)23-6-3-18(4-7-23)16(25)20-5-8-22(18)2/h9-10H,3-8H2,1-2H3,(H2,19,21)(H,20,25)
• InChIKey: QLOUPVDOADITCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.913527
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5147475
• LogD (pH = 7.4): 0.6758048
• Log P: 0.7583547
• 摩尔折射率: 101.5408 cm^3
• 极化性: 39.215096 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.94
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 1