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

• ChemBase编号: 821796
• 分子式: C18H25F2N3O
• 平均质量: 337.4074064
• 单一同位素质量: 337.19656888
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)ncc(cc1F)F
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C18H25F2N3O/c1-12(2)16-11-23(7-3-6-22(16)10-13-4-5-13)18(24)17-15(20)8-14(19)9-21-17/h8-9,12-13,16H,3-7,10-11H2,1-2H3
• InChIKey: NQIYUCWMBXDNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(3,5-difluoropyridine-2-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-(3,5-difluoropyridine-2-carbonyl)-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-[(3,5-difluoropyridin-2-yl)carbonyl]-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5602741
• LogD (pH = 7.4): 0.9467597
• Log P: 2.7165468
• 摩尔折射率: 89.1056 cm^3
• 极化性: 33.81657 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: 1.98
• LOG S: -3.35
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4