1-(cyclopropylmethyl)-4-(5-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 630251
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)c2cc(cnc2)C)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cncc(c1)C)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)18-13-22(8-4-7-21(18)12-16-5-6-16)19(23)17-9-15(3)10-20-11-17/h9-11,14,16,18H,4-8,12-13H2,1-3H3
• InChIKey: WTAMADLZJWGYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(5-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(5-methylpyridine-3-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(5-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): -0.8028261
• LogD (pH = 7.4): 0.5764962
• Log P: 2.5587142
• 摩尔折射率: 94.086 cm^3
• 极化性: 36.19747 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