1-(cyclopropylmethyl)-4-(2-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 548109
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1c(nccc1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccnc1C)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)18-13-22(11-5-10-21(18)12-16-7-8-16)19(23)17-6-4-9-20-15(17)3/h4,6,9,14,16,18H,5,7-8,10-13H2,1-3H3
• InChIKey: UWPIBSXGAJHWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(2-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(2-methylpyridine-3-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(2-methyl-3-pyridinyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2020831
• LogD (pH = 7.4): 0.1970735
• Log P: 2.176663
• 摩尔折射率: 93.6363 cm^3
• 极化性: 36.19818 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4