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

• ChemBase编号: 585545
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: C12(N(CCN(C1)Cc1nccs1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1nccs1
• InChI: InChI=1S/C17H26N4OS/c1-3-8-21-9-6-17(5-4-16(21)22)14-20(11-10-19(17)2)13-15-18-7-12-23-15/h3,7,12H,1,4-6,8-11,13-14H2,2H3
• InChIKey: OGAYTWIBEIUVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-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): -1.900668
• LogD (pH = 7.4): -0.12633175
• Log P: 0.7410086
• 摩尔折射率: 93.9597 cm^3
• 极化性: 36.449127 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: 1.94
• LOG S: -3.3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4