1-(cyclopropylmethyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 349218
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: N1(C(=O)C2(COC)CCC2)CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C19H34N2O2/c1-15(2)17-13-21(11-5-10-20(17)12-16-6-7-16)18(22)19(14-23-3)8-4-9-19/h15-17H,4-14H2,1-3H3
• InChIKey: NHHSWNAALOBSMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-[1-(methoxymethyl)cyclobutanecarbonyl]-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-{[1-(methoxymethyl)cyclobutyl]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): -0.8190603
• LogD (pH = 7.4): 0.5076824
• Log P: 2.551525
• 摩尔折射率: 93.5583 cm^3
• 极化性: 36.963375 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.99
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6