9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 404520
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2nccs2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1nccs1
• InChI: InChI=1S/C18H28N4OS/c1-20-9-10-21(13-16-19-7-11-24-16)14-18(20)5-4-17(23)22(8-6-18)12-15-2-3-15/h7,11,15H,2-6,8-10,12-14H2,1H3
• InChIKey: BFIGVEONEGZKHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-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): -1.8282845
• LogD (pH = 7.4): -0.054077357
• Log P: 0.790336
• 摩尔折射率: 96.739 cm^3
• 极化性: 37.80678 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: 2.01
• LOG S: -3.46
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4