9-(cyclopropylmethyl)-1-methyl-4-(pyrazin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 652057
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: N1(C(=O)CCC2(N(CCN(C2)c2nccnc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)c1nccnc1
• InChI: InChI=1S/C18H27N5O/c1-21-10-11-23(16-12-19-7-8-20-16)14-18(21)5-4-17(24)22(9-6-18)13-15-2-3-15/h7-8,12,15H,2-6,9-11,13-14H2,1H3
• InChIKey: VQKFBUURMRURFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrazin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(pyrazin-2-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(2-pyrazinyl)-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): -2.1435182
• LogD (pH = 7.4): -0.37358874
• Log P: 0.38413656
• 摩尔折射率: 94.0892 cm^3
• 极化性: 36.009075 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3