9-(cyclopropylmethyl)-1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 685180
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCc2cnccc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCCc1cccnc1)CCN2C
• InChI: InChI=1S/C22H34N4O/c1-24-14-15-25(12-3-5-19-4-2-11-23-16-19)18-22(24)9-8-21(27)26(13-10-22)17-20-6-7-20/h2,4,11,16,20H,3,5-10,12-15,17-18H2,1H3
• InChIKey: KNEKINQDWUHXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[3-(pyridin-3-yl)propyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(3-pyridin-3-ylpropyl)-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): -1.9224886
• LogD (pH = 7.4): -0.1937298
• Log P: 1.5739342
• 摩尔折射率: 109.4027 cm^3
• 极化性: 42.740177 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.02
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6