1-(pyridin-3-ylmethyl)-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane

• ChemBase编号: 377331
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O/c26-22(21-9-8-19-6-1-2-7-20(19)15-21)25-12-4-11-24(13-14-25)17-18-5-3-10-23-16-18/h1-3,5-7,10,16,21H,4,8-9,11-15,17H2
• InChIKey: VEFLQARILYKPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane
• 别名: 1-(3-pyridinylmethyl)-4-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8323681
• LogD (pH = 7.4): 2.414245
• Log P: 2.702534
• 摩尔折射率: 104.7669 cm^3
• 极化性: 40.569527 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.86
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3