1-methyl-9-(prop-2-en-1-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 496420
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c2n(nc1CN1CC3(N(CC1)C)CCN(C(=O)CC3)CC=C)cccn2
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C19H27N7O/c1-3-9-25-11-7-19(6-5-17(25)27)15-24(13-12-23(19)2)14-16-21-18-20-8-4-10-26(18)22-16/h3-4,8,10H,1,5-7,9,11-15H2,2H3
• InChIKey: GXOMECWVIOESAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(prop-2-en-1-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-9-(prop-2-en-1-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-allyl-1-methyl-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.097503
• LogD (pH = 7.4): -0.31469715
• Log P: 0.784504
• 摩尔折射率: 116.4819 cm^3
• 极化性: 39.866226 Å^3
• 极化表面积: 69.87 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 4