9-(cyclopropylmethyl)-1-methyl-4-(5-propyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 413818
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c1(sc(nn1)CCC)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CCCc1nnc(s1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H31N5OS/c1-3-4-16-20-21-18(26-16)24-12-11-22(2)19(14-24)8-7-17(25)23(10-9-19)13-15-5-6-15/h15H,3-14H2,1-2H3
• InChIKey: GLJKNFJIJVKOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(5-propyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(5-propyl-1,3,4-thiadiazol-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(5-propyl-1,3,4-thiadiazol-2-yl)-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): -0.20684543
• LogD (pH = 7.4): 1.4918058
• Log P: 1.9524893
• 摩尔折射率: 106.5626 cm^3
• 极化性: 40.168926 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5