1-methyl-9-(prop-2-en-1-yl)-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 686503
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c1(c(nns1)C(C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1snnc1C(C)C
• InChI: InChI=1S/C19H31N5OS/c1-5-9-24-10-8-19(7-6-17(24)25)14-23(12-11-22(19)4)13-16-18(15(2)3)20-21-26-16/h5,15H,1,6-14H2,2-4H3
• InChIKey: JPRJYWAJNOZIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-methyl-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-methyl-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): -0.40784216
• LogD (pH = 7.4): 1.3612204
• Log P: 2.1051188
• 摩尔折射率: 107.2993 cm^3
• 极化性: 41.046227 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5