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

• ChemBase编号: 492437
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: n1c(csc1CC)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)Cc1csc(n1)CC
• InChI: InChI=1S/C19H32N4O2S/c1-4-17-20-16(14-26-17)13-22-10-9-21(2)19(15-22)6-5-18(24)23(8-7-19)11-12-25-3/h14H,4-13,15H2,1-3H3
• InChIKey: PNQOOWWDCRBGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.79468924
• 摩尔折射率: 105.0589 cm^3
• 极化性: 40.992985 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0986829
• LogD (pH = 7.4): -0.35067073

Provided by Chembridge

• Log P: 0.7
• LOG S: -2.57
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0