1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 412001
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(CN(C(=O)CCc2cnccc2)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H31N3O/c1-16(2)19-15-23(12-4-11-22(19)14-18-6-7-18)20(24)9-8-17-5-3-10-21-13-17/h3,5,10,13,16,18-19H,4,6-9,11-12,14-15H2,1-2H3
• InChIKey: FSFLPAJYYOSIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-(3-pyridin-3-ylpropanoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0386003
• LogD (pH = 7.4): 0.22282769
• Log P: 2.4700267
• 摩尔折射率: 97.6972 cm^3
• 极化性: 38.336296 Å^3
• 极化表面积: 36.44 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: 3.01
• LOG S: -2.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6