9-(cyclopropylmethyl)-1-methyl-4-(pyridine-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 474252
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2cnccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)c1cccnc1
• InChI: InChI=1S/C20H28N4O2/c1-22-11-12-24(19(26)17-3-2-9-21-13-17)15-20(22)7-6-18(25)23(10-8-20)14-16-4-5-16/h2-3,9,13,16H,4-8,10-12,14-15H2,1H3
• InChIKey: JKZXZEGXYDAKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(pyridine-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(pyridine-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(3-pyridinylcarbonyl)-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): -1.8040894
• LogD (pH = 7.4): -0.16096015
• Log P: 0.19730002
• 摩尔折射率: 100.3758 cm^3
• 极化性: 38.600624 Å^3
• 极化表面积: 56.75 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: 0.44
• LOG S: -2.17
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3