4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(quinolin-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 755121
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(=O)CCN(CC1C(C)C)Cc1nc2c(cc1)cccc2)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-16(2)21-15-24(12-11-22(26)25(21)13-17-7-8-17)14-19-10-9-18-5-3-4-6-20(18)23-19/h3-6,9-10,16-17,21H,7-8,11-15H2,1-2H3
• InChIKey: HFLLLABCWXIAIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-3-(propan-2-yl)-1-(quinolin-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(quinolin-2-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-quinolinylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4912199
• LogD (pH = 7.4): 3.102093
• Log P: 3.4222972
• 摩尔折射率: 103.7868 cm^3
• 极化性: 42.20721 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5