3-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 621765
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O/c26-19(18-14-20(16-23-18)4-8-22-9-5-20)25-11-1-10-24(12-13-25)15-17-2-6-21-7-3-17/h2-3,6-7,18,22-23H,1,4-5,8-16H2
• InChIKey: UQIAEUGEXADDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 3-[4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 3-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.554812
• LogD (pH = 7.4): -5.8212295
• Log P: -0.43982244
• 摩尔折射率: 103.151 cm^3
• 极化性: 40.653008 Å^3
• 极化表面积: 60.5 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: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -1.54
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3