4-(cyclopropylmethyl)-1-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 385412
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CCN(Cc2ccc(N3CCCC3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C20H29N3O/c24-20-9-12-21(13-14-23(20)16-18-3-4-18)15-17-5-7-19(8-6-17)22-10-1-2-11-22/h5-8,18H,1-4,9-16H2
• InChIKey: YMLVPYBNFVMFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[4-(1-pyrrolidinyl)benzyl]-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): 0.11104893
• LogD (pH = 7.4): 1.8585688
• Log P: 2.3929417
• 摩尔折射率: 98.9429 cm^3
• 极化性: 37.80058 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.76
• LOG S: -2.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5