1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 731322
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: n1c(csc1C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1csc(n1)C
• InChI: InChI=1S/C18H28N4OS/c1-4-8-22-9-7-18(6-5-17(22)23)14-21(11-10-20(18)3)12-16-13-24-15(2)19-16/h4,13H,1,5-12,14H2,2-3H3
• InChIKey: UKLRORGXFUPCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0452647
• LogD (pH = 7.4): -0.30296457
• Log P: 0.8723787
• 摩尔折射率: 98.5512 cm^3
• 极化性: 38.205223 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 0.99
• LOG S: -2.59
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4