1-(cyclopropylmethyl)-4-(6-methylpyridine-2-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 726914
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)18-13-22(11-5-10-21(18)12-16-8-9-16)19(23)17-7-4-6-15(3)20-17/h4,6-7,14,16,18H,5,8-13H2,1-3H3
• InChIKey: BRZMMICVWSLWBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(6-methylpyridine-2-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(6-methylpyridine-2-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(6-methyl-2-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): -0.7751092
• LogD (pH = 7.4): 0.62919575
• Log P: 2.562513
• 摩尔折射率: 93.2643 cm^3
• 极化性: 36.20265 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: 2.57
• LOG S: -3.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4