1-(cyclopropylmethyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 546875
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(CN(Cc2c(c(ccn2)OC)OC)CCC1)C(C)C)CC1CC1
• Canonical SMILES: COc1c(nccc1OC)CN1CCCN(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H33N3O2/c1-15(2)18-14-22(10-5-11-23(18)12-16-6-7-16)13-17-20(25-4)19(24-3)8-9-21-17/h8-9,15-16,18H,5-7,10-14H2,1-4H3
• InChIKey: VSWUTYCKOUXECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1764117
• LogD (pH = 7.4): -0.39005592
• Log P: 2.4548264
• 摩尔折射率: 101.1199 cm^3
• 极化性: 40.001583 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.27
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7