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

• ChemBase编号: 709041
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N1CC(N(CC2CC2)CCC1)C(C)C)c1ncccc1OC
• Canonical SMILES: COc1cccnc1C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H29N3O2/c1-14(2)16-13-22(11-5-10-21(16)12-15-7-8-15)19(23)18-17(24-3)6-4-9-20-18/h4,6,9,14-16H,5,7-8,10-13H2,1-3H3
• InChIKey: HSCKIMRRQQWHKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0273465
• LogD (pH = 7.4): 0.44382605
• Log P: 2.2734716
• 摩尔折射率: 95.136 cm^3
• 极化性: 36.956028 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.03
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5